Molecular Properties | |
SMILES: | CC1=C[C@@H](c2c(O)cc(-c3cc4ccc(O)cc4o3)cc2O)[C@@H](C(=O)c2ccc(O)cc2O)[C@H](c2ccc(O)cc2O)C1 |
MW: | 580.17 |
Fraction sp3: | 0.15 |
HBA: | 9 |
HBD: | 7 |
Rotatable Bonds: | 5 |
TPSA: | 171.82 |
cLogP: | 6.76 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Activity Data | |
IC50 (µM) - Fluorescence: | 99.5 |
Order Status | |
Shipped: | 2021-11-23 |
gte_5_phenolic_OH
isolated alkene
Ketone
MAR-TRE-ebcc4ad6-17
0.208
MAR-TRE-fffca54f-56
0.198
BEN-DND-c852c98b-4
0.195
EDJ-MED-ba7e64f2-1
0.195
JAG-UCB-571deb56-1
0.193
MAT-POS-1ecf5680-2
0.191
ADA-UCB-dc2b944c-10
0.191
ADA-UCB-dc2b944c-9
0.191
JAG-UCB-c61058a9-2
0.190
RAL-THA-b74298ba-1
0.189
ROB-UNI-569bc02e-4
0.188
JAG-UCB-c61058a9-34
0.187
MAT-POS-a3f7f96a-2
0.187
JOH-UNI-f51e3bbc-4
0.187
JOH-UNI-1b27fa5e-5
0.186
JAN-GHE-f4ca5a00-13
0.185
BRU-CON-c4e3408a-1
0.185
DAR-DIA-6a508060-6
0.185
MAT-POS-b3e365b9-4
0.185
MAT-POS-b3e365b9-3
0.185
JAG-UCB-c61058a9-41
0.185
BEN-DND-a7517465-2
0.185
MAT-POS-8293a91a-1
0.184
TAT-ENA-80bfd3e5-15
0.183
BEN-DND-a7517465-1
0.182
JOH-UNI-f51e3bbc-3
0.182
MAT-POS-500f4700-1
0.181
PET-UNK-158bee2a-7
0.180
MAR-TRE-ebcc4ad6-36
0.180
MAT-POS-a2421bb6-4
0.180
JAG-UCB-52b62a6f-14
0.179
NAU-LAT-8502cac5-10
0.179
EDJ-MED-51d3200d-3
0.178
JOH-SUS-a69c159d-6
0.178
RAL-THA-b74298ba-4
0.178
PET-UNK-ee8352fa-6
0.178
JAG-UCB-52b62a6f-19
0.178
MIC-UNK-4c7b8ba7-2
0.177
ALP-POS-ce760d3f-3
0.177
BEN-DND-4f474d93-2
0.177
NAU-LAT-b7d8c353-6
0.176
TET-ENA-382364b7-1
0.176
EDG-MED-fe7487f8-9
0.176
JAG-UCB-c61058a9-3
0.176
DAR-DIA-6a508060-15
0.176
NAU-LAT-b7d8c353-7
0.176
NAU-LAT-8502cac5-16
0.176
RAL-THA-b74298ba-3
0.176
BEN-DND-a7517465-3
0.176
PET-UNK-e274cad4-7
0.176
MAT-POS-51833a24-3
0.176
EDJ-MED-97c1bf5c-3
0.175
JAG-UCB-571deb56-6
0.175
MAT-POS-b5c94171-1
0.175
VIC-UNK-b812fd5a-3
0.175
MAR-TRE-ebcc4ad6-48
0.174
JAG-UCB-52b62a6f-3
0.174
LON-WEI-0a73fcb8-3
0.174
NAU-LAT-8502cac5-12
0.173
LON-WEI-0a73fcb8-7
0.173
MAT-POS-1f3c8e6f-1
0.173
JAG-UCB-c61058a9-44
0.173
EDJ-MED-ba7e64f2-3
0.173
JOH-SUS-a69c159d-7
0.173
ERI-UCB-8d4e5055-1
0.172
MAK-UNK-8be7dca9-1
0.172
EDJ-MED-51d3200d-4
0.172
MAT-POS-afb6844f-2
0.172
ALP-POS-82da25a3-1
0.172
JAG-UCB-52b62a6f-11
0.172
TIM-UNK-d2baf6b8-1
0.171
MAR-TRE-fffca54f-55
0.171
VLA-UNK-0ffe3317-1
0.171
ALF-EVA-ced740bd-1
0.170
PET-UNK-6314f867-1
0.170
JAG-UCB-52b62a6f-10
0.170
MAK-UNK-8be7dca9-5
0.170
BEN-DND-c852c98b-7
0.170
JAG-UCB-571deb56-4
0.170
JAG-UCB-571deb56-3
0.170
MAT-POS-7ddaf7de-1
0.170
MAR-TRE-fffca54f-19
0.170
RAL-THA-3d7a794f-4
0.169
ALP-POS-ce760d3f-2
0.169
BEN-DND-4f474d93-3
0.169
BEN-DND-4f474d93-1
0.169
BEN-DND-a7517465-6
0.169
ALF-EVA-ced740bd-2
0.169
BRU-UNI-248b30bc-31
0.169
JAG-UCB-c61058a9-6
0.168
NAU-LAT-8502cac5-13
0.168
ADA-UCB-dc2b944c-12
0.168
ALP-POS-6495d03e-1
0.168
JOH-SUS-a69c159d-1
0.168
EDG-MED-0e5afe9d-1
0.168
ALF-EVA-5b152d2f-8
0.168
PET-UNK-f4e47ebd-4
0.168
ALP-POS-6495d03e-6
0.168
EDJ-MED-fb4b7746-4
0.168
JOH-UNI-ea72002d-8
0.167