Molecular Properties | |
SMILES: | CCCCCCCCCCCCCCCC(=O)Oc1c(O)ccc(C2Oc3cc(O)cc(O)c3CC2OC(=O)c2cc(O)c(O)c(O)c2)c1O |
MW: | 696.79 |
Fraction sp3: | 0.47 |
HBA: | 12 |
HBD: | 7 |
Rotatable Bonds: | 18 |
TPSA: | 203.44 |
cLogP: | 7.9143 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
gte_10_carbon_sb_chain
gte_5_phenolic_OH
gte_8_CF2_or_CH2
Aliphatic long chain
catechol
phenol ester
Carboxylic acid esters
Aliphatic chain
I1 Aliphatic methylene chains 7 or more long
Filter33_c10_alkyl
Filter57_polyphenol1
long aliphatic chain, 6+
2,3,4trihydroxyphenyl
Ester
long chain hydrocarbon
Long aliphatic chain
Unbranched chain
catechol_A(92)
Phenylester
AAR-POS-d2a4d1df-1
AAR-POS-fca48359-16
0.500
KTA-UNK-96ef4e68-2
0.500
MAR-TRE-ebcc4ad6-32
0.297
MAR-TRE-fffca54f-6
0.266
MAR-TRE-ebcc4ad6-2
0.266
KTA-UNK-96ef4e68-1
0.266
AAR-POS-fca48359-15
0.266
MAR-TRE-ebcc4ad6-38
0.223
GIA-UNK-4c151a93-1
0.212
PRA-UNK-58b85da7-1
0.196
MAK-UNK-c7aa8293-15
0.190
PAF-PIO-d312ccf6-4
0.189
PET-UNK-824b5c6a-2
0.188
MAT-POS-590ac91e-48
0.187
JUA-UNI-a9dfaed1-1
0.186
MAK-UNK-c7aa8293-4
0.186
KRI-MAR-d2e3ef86-27
0.185
ED_-GRI-5b13fbe2-39
0.184
ZHA-UNK-d0478d18-1
0.184
VIC-UNK-b812fd5a-3
0.183
MAK-UNK-c7aa8293-6
0.183
MAK-UNK-2084232d-3
0.183
MAK-UNK-01147c51-1
0.183
MAK-UNK-c7aa8293-8
0.183
MAK-UNK-60abb798-6
0.183
MAK-UNK-198e6d85-5
0.183
MAK-UNK-c7aa8293-5
0.182
RAL-THA-05e671eb-14
0.181
MAK-UNK-01147c51-4
0.180
MAK-UNK-c7aa8293-3
0.180
MAK-UNK-2084232d-23
0.180
MAK-UNK-198e6d85-10
0.180
MAK-UNK-60abb798-10
0.180
EDG-MED-90036822-7
0.179
MAT-POS-590ac91e-55
0.179
SAL-UNI-60119594-8
0.179
MAK-UNK-198e6d85-6
0.178
MAK-UNK-60abb798-5
0.178
JUA-UNI-b93289a4-1
0.178
MAR-TRE-6a44bbf2-75
0.178
MAR-TRE-fffca54f-5
0.178
MAK-UNK-c7aa8293-17
0.177
MAR-TRE-e86a56b5-84
0.177
JIN-POS-6dc588a4-2
0.177
MAR-TRE-fffca54f-4
0.176
EDG-MED-4c68219f-14
0.176
STE-KUL-d79e3d6a-5
0.176
MAR-UCB-195bc32d-43
0.176
MAK-UNK-c7aa8293-9
0.176
MAT-POS-590ac91e-33
0.175
MAR-TRE-e86a56b5-5
0.175
ALP-UNI-dbbfd3db-12
0.175
MAK-UNK-c7aa8293-1
0.175
MAK-UNK-01147c51-14
0.175
MAK-UNK-2084232d-20
0.175
MAK-UNK-198e6d85-2
0.175
PET-UNK-d9de6a0b-1
0.174
RAL-THA-6e4c80cf-3
0.174
MAK-UNK-702fb7d3-21
0.174
MAT-POS-b5746674-1
0.174
KAD-UNI-877d7bed-4
0.174
MAT-POS-5369c344-4
0.174
DAR-DIA-0587064e-12
0.174
JAG-UCB-571deb56-5
0.174
MAK-UNK-2084232d-24
0.174
MIC-UNK-5d22d78d-4
0.173
MAT-POS-590ac91e-51
0.173
RAL-THA-eb6cb89c-2
0.173
RAL-THA-6e4c80cf-2
0.172
MAT-POS-4223bc15-20
0.172
PET-UNK-d9de6a0b-2
0.172
MAK-UNK-c7aa8293-11
0.172
ED_-GRI-5b13fbe2-56
0.172
ED_-GRI-5b13fbe2-62
0.172
ALP-UNI-dbbfd3db-11
0.172
RAL-THA-4aa06b95-5
0.171
EDJ-MED-cc48ee33-6
0.171
MAK-UNK-2084232d-4
0.171
DAR-DIA-eace69ff-2
0.170
MAT-POS-590ac91e-50
0.170
MIC-UNK-5d22d78d-1
0.170
MIC-UNK-d58dbb53-2
0.170
MIH-UNI-e573136b-10
0.169
MAR-TRE-be9ff7d2-78
0.169
MIC-UNK-91acba05-3
0.169
MAT-POS-66a736cf-1
0.169
WIL-UNI-d4749f31-14
0.169
RAL-THA-05e671eb-24
0.169
LUO-POS-868e8996-13
0.169
LUO-POS-868e8996-14
0.169
MAK-UNK-2084232d-7
0.169
RAL-THA-ee48ba5f-2
0.169
MIC-UNK-f792ef5d-1
0.169
VLA-UNK-5b0345c3-1
0.169
MAR-TRE-ebcc4ad6-21
0.168
RAL-THA-05e671eb-15
0.168
RAL-THA-4aa06b95-4
0.168
JAR-IMP-b007c7c2-7
0.168
MAK-UNK-de9577cf-13
0.168
MAT-POS-5cd9ea36-16
0.168