General Information of the Compound
| Compound ID |
CP0457724
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1S,2S,4aS,5R,6R,8aR)-1-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C27H34FNO3
|
||||||||||||||||||
| Molecular Weight |
439.571
|
||||||||||||||||||
| Canonical SMILES |
C[C@]1(O)CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1\C=C\c1ccc(cn1)-c1cccc(F)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C27H34FNO3/c1-25-13-12-24(31)26(2,17-30)22(25)11-14-27(3,32)23(25)10-9-21-8-7-19(16-29-21)18-5-4-6-20(28)15-18/h4-10,15-16,22-24,30-32H,11-14,17H2,1-3H3/b10-9+/t22-,23-,24+,25+,26-,27-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
MLSRIJONEUXJRW-JVOPVGAMSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound