Molecular Properties | |
SMILES: | O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 |
MW: | 288.06 |
Fraction sp3: | 0.13 |
HBA: | 6 |
HBD: | 4 |
Rotatable Bonds: | 1 |
TPSA: | 107.22 |
cLogP: | 2.22 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-7726442790 |
flavanoid
catechol
Filter57_polyphenol1
Ketone
catechol_A(92)
ZHA-UNK-d0478d18-1
0.684
PAF-PIO-d312ccf6-4
0.683
MAR-TRE-fffca54f-4
0.464
ALE-EST-30179844-1
0.443
KTA-UNK-96ef4e68-1
0.375
MAR-TRE-ebcc4ad6-2
0.375
AAR-POS-fca48359-15
0.375
MAR-TRE-fffca54f-6
0.375
AAR-POS-fca48359-23
0.336
PAF-PIO-d312ccf6-2
0.336
TIM-UNK-489d6f60-1
0.316
MAR-TRE-fffca54f-19
0.286
MAR-TRE-ebcc4ad6-21
0.281
KTA-UNK-96ef4e68-2
0.256
AAR-POS-fca48359-16
0.256
MAR-TRE-fffca54f-55
0.225
TIM-UNK-e07ecbff-1
0.225
TIM-UNK-d2baf6b8-1
0.225
FAB-ASS-ec2fd593-1
0.217
MAR-UNI-c84db004-19
0.214
BRU-UNI-248b30bc-49
0.214
FAB-ASS-ec2fd593-2
0.209
KTA-UNK-ec872bc6-4
0.208
MAR-TRE-e86a56b5-15
0.200
VIC-UNK-b812fd5a-4
0.191
NIM-UNI-43fe0159-3
0.190
MAR-UCB-195bc32d-43
0.189
MAR-TRE-fffca54f-56
0.188
MAN-UNK-10ff5583-1
0.187
MAR-TRE-fffca54f-12
0.187
MAR-TRE-fffca54f-71
0.186
VIC-UNK-b812fd5a-3
0.184
MAR-TRE-fffca54f-61
0.183
MAR-TRE-e86a56b5-20
0.183
MAR-TRE-e86a56b5-37
0.183
MAR-TRE-ebcc4ad6-30
0.183
CLI-UNI-032f7715-3
0.182
CLI-UNI-032f7715-1
0.181
MAR-TRE-fffca54f-79
0.179
MAK-UNK-60abb798-10
0.179
MAK-UNK-198e6d85-10
0.179
MAK-UNK-2084232d-23
0.179
MAR-TRE-ebcc4ad6-8
0.179
KTA-UNK-96ef4e68-3
0.178
MAR-TRE-6a44bbf2-14
0.178
MAR-TRE-e86a56b5-1
0.178
MAK-UNK-2084232d-1
0.178
MAK-UNK-60abb798-5
0.177
MAK-UNK-198e6d85-6
0.177
MAK-UNK-2084232d-7
0.176
MAK-UNK-c7aa8293-17
0.176
MAR-TRE-fffca54f-64
0.175
KTA-UNK-ec872bc6-6
0.175
MAR-UCB-195bc32d-57
0.175
TIM-UNK-5b18bd9d-1
0.175
MAK-UNK-198e6d85-13
0.174
MAK-UNK-60abb798-8
0.174
MAK-UNK-2084232d-6
0.174
MAR-TRE-4f39ef4a-21
0.174
VIR-GIT-7b3d3065-1
0.173
PAF-PIO-d312ccf6-3
0.173
MAK-UNK-2084232d-20
0.172
MAK-UNK-198e6d85-2
0.172
MAK-UNK-1cb0e944-8
0.172
MAK-UNK-2084232d-19
0.172
MAK-UNK-60abb798-11
0.172
MAK-UNK-01147c51-5
0.172
MAK-UNK-2084232d-2
0.172
MAK-UNK-60abb798-7
0.172
MAK-UNK-c7aa8293-14
0.172
MAK-UNK-c7aa8293-12
0.172
BRU-UNI-248b30bc-27
0.171
AMI-CSI-2339ae1c-3
0.171
MAR-TRE-e86a56b5-6
0.171
MAR-TRE-e86a56b5-21
0.171
VIT-UNK-b910b07f-1
0.171
MAR-TRE-85681e92-56
0.170
MAK-UNK-198e6d85-12
0.170
MAK-UNK-2084232d-24
0.170
MAK-UNK-01147c51-6
0.170
MAK-UNK-c7aa8293-16
0.170
SAL-UNI-60119594-9
0.170
MAK-UNK-69bf97dd-5
0.168
MAR-UCB-195bc32d-34
0.168
AMY-UNI-7a9b5e6e-1
0.168
MAR-TRE-85681e92-34
0.167
MAR-TRE-d3c2bf0e-3
0.167
VIT-UNK-525497ca-5
0.167
KEI-TRE-bda2794f-1
0.167
KEI-TRE-d5e2018a-5
0.165
BRU-UNI-418e22dc-11
0.165
MAR-TRE-8a25d817-98
0.165
CLI-TLC-a809b4cd-1
0.165
BOW-UNK-ca7e31b7-1
0.164
BRU-THA-a358fbdd-5
0.163
JUA-UNI-a9dfaed1-1
0.163
NAU-LAT-8502cac5-5
0.163
NAU-LAT-28398581-7
0.163
MAK-UNK-c7aa8293-7
0.163
MAK-UNK-60abb798-3
0.163