Molecule: TAL-GIT-145584f9-1

TAL-GIT-145584f9-1 View Submission

C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O

Check Availability on Manifold

Molecular Properties
SMILES:	`C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O`
MW:	764.43
Fraction sp3:	0.93
HBA:	13
HBD:	5
Rotatable Bonds:	7
TPSA:	182.83
cLogP:	3.25
Covalent Warhead:	✗
Covalent Fragment:	✗
Source
Mcule:	MCULE-9783596421
MolPort:	MolPort-001-742-606

Filter44_michael_acceptor2

saponin

acetal

Ester

CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

ZHA-UNK-6154d07a-9
0.628

View

COC1CC(OC2C(O)CC(OC3C(C)OC(OC4CCC5(C)C(=CC(O)C6C(=O)OC7COC8(C)OC=C(CCC65)C78)C4)CC3OC)OC2C)OC(C)C1O

ZHA-UNK-6154d07a-19
0.262

View

CC12CCC(O)CC1(O)CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O

ZHA-UNK-6154d07a-13
0.256

View

C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C

BRU-UNI-418e22dc-4
0.193

View

C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2

BRU-UNI-248b30bc-17
0.191

View

$CC1(O)CCC23COC(=O)C4OC45CCO/C(=C/C/C=C\C(=O)OC4CC6OC2C1CC6(O)C43C)C5O$

JUR-SOU-0920801e-2
0.191

View

CC(C)C(C)C1OC1C(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

ZHA-UNK-6154d07a-4
0.183

View

$CCC(C)C1OC2(CCC1C)CC1CC(C/C=C(/C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)/C=C\C=C3\COC4C(O)C(C)=CC(C(=O)O1)C34O)O2$

FRA-DIA-6d2bfd8c-1
0.174

View

$*C[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2$

PRA-UNK-83be99b4-1
0.173

View

C[C@@H]1[C@@]2(CC[C@@H](C)CO2)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]21O

ASA-WEI-839d033f-1
0.172

View

CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C

SAL-UNI-60119594-4
0.172

View

CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C(C4(C)CCC(O)C(C)(C)O4)CCC23C)C1(C)C

ZHA-UNK-6154d07a-7
0.171

View

CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](C3=C[C@@H](O)OC3=O)OC(=O)[C@H]3O[C@]321

BRU-UNI-248b30bc-3
0.163

View

CC1=C2CC[C@H]3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@@H](C)C(=O)[C@@H](O)[C@]5(C)CC[C@]34C)[C@@H]2C[C@H](O)C1=O

BRU-UNI-248b30bc-42
0.163

View

COC1(C(=O)O)OC(Oc2ccc3cc[nH]c3c2)C(O)C(O)(CCNC(C)=O)C1O

JOH-MSK-a63bdd1d-3
0.162

View

COC(C)(C)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C

SAL-UNI-60119594-2
0.160

View

CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C

PRA-UNK-b610212c-1
0.160

View

CC1OC(n2cc(N)c(N)nc2=O)C(OCN2CCC(O)CC2)C1O

MAK-UNK-5e88aa6a-3
0.158

View

$CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C\CC[C@@]5([C@H](C)O)OCC[C@@]6(O[C@@H]6C(=O)OC[C@]2(CC1)[C@@]4(C)[C@]31CO1)[C@H]5O$

BRU-UNI-248b30bc-21
0.157

View

CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C1C2C

ZHA-UNK-6154d07a-10
0.155

View

COC(=O)C12CCC3(C)C4CC(C)(CC3C1=CC(=O)C1C3(C)CCC(O)C(C)(C)C3CCC12C)C(=O)O4

ZHA-UNK-6154d07a-11
0.155

View

CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)C[C@H](O)[C@]3(O)[C@H]4CC=C5CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1

BRU-UNI-248b30bc-38
0.155

View

$C[C@H]1C[C@]2(OC(=O)/C=C/c3ccccc3)C(=O)/C(CO)=C\[C@@H]3[C@H](CC[C@@]4(C)O[C@@H]4[C@H]2[C@H]1O)C3(C)C$

BRU-UNI-248b30bc-32
0.153

View

CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C

MIC-FED-19b1f86d-3
0.153

View

MAR-TRE-4b834d9a-62
0.153

View

C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)CO)[C@]3(C)C[C@H](O)[C@H]12

MAR-TRE-fffca54f-29
0.151

View

CC1(C)CC[C@]2(O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)CC5C(C)(C)C[C@]43C)[C@@H]2C1

PRA-UNK-0f64e2ac-1
0.150

View

PRA-UNK-9de93893-1
0.150

View

C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4

VLA-UNK-f2075094-1
0.148

View

CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5C[C@]4(C)[C@H]3CC[C@]12C

BRU-UNI-248b30bc-53
0.148

View

CC(CCC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)C(O)CC12C

SAL-UNI-60119594-1
0.148

View

CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C

SHA-THE-408e7524-11
0.147

View

C=C(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@@]4(O)[C@@H]5OC(C)(C)[C@H]6C[C@@H]7C(=C)Cc8c(Cl)cc9[nH]c(c5c9c8[C@]67O)[C@@]43C)[C@]23O[C@@H]3[C@H]1O

JUR-SOU-0920801e-1
0.145

View

CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC23C)C1(C)C

ZHA-UNK-6154d07a-8
0.144

View

O=C(Nc1cncc2ccccc12)[C@]1(OCCOC2CC2)CCOc2ccc(Cl)cc21

PET-UNK-3bb57da2-4
0.144

View

CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@@H]2[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3C1

BRU-UNI-248b30bc-11
0.143

View

C[C@H]1O[C@H]2OC(=O)[C@]3(C)C[C@@H]4[C@](C)(C(=O)C=C5C(=CC(=O)OC5(C)C)[C@@]45CO5)[C@H](C1=O)[C@H]23

BRU-UNI-248b30bc-20
0.143

View

MAR-TRE-e82e6c98-40
0.142

View

C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]1C

SHA-THE-408e7524-4
0.141

View

COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)CC1

MAT-POS-81ae2990-6
0.141

View

CC12OC=C3CCC4C(CC=C5CC(O)CCC54C)C(=O)OC(CO1)C32

ZHA-UNK-6154d07a-14
0.141

View

C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C

OLE-CAR-5b17bec5-13
0.141

View

COc1ncc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc1C(N)=O

MAR-TRE-67513f76-83
0.141

View

AAR-POS-fca48359-22
0.141

View

C=C1C=C2[C@@H]3CC(C)(C)CC[C@]3(O)CC[C@@]2(C)[C@]2(C)CC(C)(C)C3C[C@@H](O)CC[C@]3(C)[C@@H]12

PRA-UNK-a00a7dba-1
0.140

View

CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

ZHA-UNK-6154d07a-1
0.140

View

MAR-TRE-67513f76-65
0.140

View

C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(CO)[C@@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O

PRA-UNK-5c19590f-1
0.139

View

C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C

MIC-FED-19b1f86d-2
0.139

View

N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)C(=O)N(c2cncc4ccccc24)CC3C2CC2)CC1

MAT-POS-b3212acf-2
0.139

View

MIC-UNK-257d841f-1
0.139

View

O=C1CCC(CN2C(=O)N(c3cncc4ccccc34)C(=O)[C@@]23CCOc2cc(Cl)c(Cl)cc23)CN1

JOH-MSK-b735e33c-1
0.138

View

CC1OC(n2c(NC3CCCCC3)ccnc2=O)C(Nc2cncnc2)C1O

MAK-UNK-f2409524-12
0.137

View

O=C(NCCCc1nc(=O)[nH][nH]1)C1(c2ccc(F)cc2F)CCC1

RED-RED-10c9212c-11
0.137

View

CCCN(C(C)=O)N(CC)C(=O)[C@H]1O[C@@H](N2C=CNc3c2nc[nH]c3=O)[C@H](C)[C@@H]1C(C)C

JAR-IMP-b007c7c2-15
0.136

View

C[C@@H]1CCC2CO[C@@](O)(CC(CC3C=CN=C3)C3=NC4N=CN=C4C=C3)C[C@@]21C

CHL-FNM-5b866f78-1
0.136

View

COc1cccc2c1C(=O)c1ccc3cc(C)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3c1C2=O

JUR-SOU-0920801e-4
0.136

View

CCNC1CC=C(F)C=C1CNC(=O)[C@@]1(C)[C@H]2C(CC[C@@]2(C)O)C2(C)CCC21C(=O)O

JON-UIO-f971c856-6
0.136

View

JOH-IMS-0f19a540-7
0.136

View

CCOC1CC(CO)(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1(C)C

ALP-POS-02c6a514-24
0.136

View

ALP-POS-b0bc6a46-15
0.136

View

COCCN(C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CCCOC1

JAG-UCB-706446eb-5
0.136

View

$C/C1=C/C(=O)OC[C@]23CCC(C(=O)O)=C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C/C(=O)OCC1)[C@@]3(C)[C@]21CO1$

JUR-SOU-0920801e-8
0.135

View

CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

VIC-UNK-b812fd5a-2
0.135

View

C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@]45OC(O)[C@@]3(CC[C@]12C)[C@@H]4CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C5(C)C

SAL-UNI-60119594-3
0.135

View

MAR-TRE-67513f76-38
0.134

View

CO[C@@]1(C(=O)Nc2cncc3c2COC3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-22
0.134

View

Cn1cc(Nc2nnc(C3CCC(=O)N3)n2CCN2CCCC(C)(C)C2)cn1

KUS-THE-322b9b63-8
0.134

View

COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)cc(Cl)c34)C2)CC1

MAT-POS-81ae2990-5
0.134

View

CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(O)CCC12C)OO3

ZHA-UNK-6154d07a-2
0.134

View

COc1ncc(NC(=O)[C@H]2NCCO[C@H]2C)cc1C(N)=O

MAR-TRE-7f7bb9f0-62
0.133

View

CO[C@@]1(C(=O)Nc2cncc3c2CC[C@@H]3O)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-27
0.133

View

$C/C1=C/C(=O)OC2CC(CCC(C)/C=C\C=C/CC1)OC(O)(C1CSC(=O)N1)C2$

MAR-UCB-195bc32d-46
0.133

View

CC1(C)CC[C@]2(C(=O)O)CC=C3[C@@](C)(CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c5ccc(O)cc5)C[C@@H](O)[C@@]34C)[C@@H]2C1

PRA-UNK-2c426785-1
0.133

View

NJA-MAN-b9fb953f-9
0.133

View

Cc1cc(S(C)(=O)=O)cc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c12

MAT-POS-13080fc6-3
0.133

View

MAR-TRE-9d18ae8c-55
0.132

View

CC1OC(n2ccc(-n3ccn(C)c3=[Au+]Cl)nc2=O)CC1O

MAR-TRE-4f39ef4a-17
0.132

View

CC(=O)NCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-0cc03aae-1
0.132

View

O=C(Cn1ccc2c(c1=O)NCO2)NC(CC1CCNC1=O)C(=O)C(=O)NC12CCC(C1)C2

JIG-UNK-11bede03-1
0.132

View

C[C@H]1C(=O)O[C@@H]2[C@H]1O[C@@]13O[C@]4(CC[C@@]5(C)C(=O)[C@H](C)[C@@H]2[C@H]51)C[C@@]12OC(=O)C[C@@H]1OC(C)(C)[C@H]2C[C@@H](O)[C@@H]4C3=O

BRU-UNI-248b30bc-15
0.131

View

CCO[C@@H]1C[C@H](O)C12CCN(C(=O)c1c(C)c3ccccc3[nH]c1=O)CC2

MEL-NAT-8c3652c8-2
0.131

View

CC(C)=CCCC1(C)CCC2(C)C3CCC4(C)C(C)C(=O)CCC4C3(C)CCC2(C)C1

ZHA-UNK-6154d07a-15
0.131

View

CLI-TLC-7c865d89-1
0.131

View

CC1(C)OC(=O)C=CC2(C)C1CC(=O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321

ZHA-UNK-6154d07a-17
0.131

View

O=C1CC(Oc2cc(Cl)cc3c2OCC[C@]3(CCC2CCCCC2)C(=O)Nc2cncc3ccccc23)N1

VLA-UCB-05e51b3f-12
0.131

View

VLA-UCB-50c39ae8-9
0.131

View

CN(C)C(=O)CCO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21

PET-UNK-49566573-3
0.130

View

MAR-TRE-a9136c7b-27
0.130

View

CC12C=CC(=O)C=C1CCC1(N)C2CCC2(C)C1CCC2(O)C(=O)CO

HOL-KAN-bccba850-1
0.130

View

O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(O)COC1

NJA-MAN-b8640440-29
0.130

View

CCN1C(=O)C2(CCN(C(=O)NCCC(C)C)CC2)c2ccccc21

MAT-POS-b5746674-2
0.130

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CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21

PET-UNK-6da3dcd8-18
0.130

View

Cc1ccc(N(C(=O)C(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC2CC2)NC(=O)c2cc3ccccc3[nH]2)[C@H]2C=CS(=O)(=O)C2)cc1

DAV-SYG-f22c749d-7
0.130

View

CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)CC1

MAT-POS-81ae2990-3
0.130

View

CN(C)CCNCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-33
0.130

View

O=C1CCC(CN2C(=O)N(c3cncc4ccccc34)C(=O)[C@@]23CCOc2ccc(Cl)cc23)CN1

VLA-UNK-f702bf1c-5
0.129

View

COc1ccc2c(c1)c(CCNC(C)=O)cn2C1OC(C(=O)O)C(O)C(O)C1O

JOH-MEM-5e386bbd-3
0.129

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CC(=O)N1CCc2c1[nH]c1ccc(OC3OC(C(=O)O)C(O)C(O)C3O)cc21

JOH-MEM-5e386bbd-5
0.129

View

CN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc(F)cc12

MAT-POS-590ac91e-33
0.129

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Discussion:

Contributor: Talluri Sekhar, GITAM - Sun, 06 Sep 2020 01:27:58 +0000

Molecule Details

TAL-GIT-145584f9-1 View Submission

Alerts 4

Inspired By 0

Inspiration For 0

Similar Molecules: Submitted by Others 100

Discussion: