General Information of the Compound
| Compound ID |
CP0081458
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(E)-3-[4-[[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]phenyl]prop-2-enoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C27H30O4S
|
||||||||||||||||||
| Molecular Weight |
450.6
|
||||||||||||||||||
| Canonical SMILES |
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](Cc1cc(O)ccc31)Sc1ccc(\C=C\C(O)=O)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C27H30O4S/c1-27-13-12-21-20-8-5-18(28)14-17(20)15-23(26(21)22(27)9-10-24(27)29)32-19-6-2-16(3-7-19)4-11-25(30)31/h2-8,11,14,21-24,26,28-29H,9-10,12-13,15H2,1H3,(H,30,31)/b11-4+/t21-,22+,23-,24+,26-,27+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YIZXBSNGLJKBHP-CWNSALFVSA-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