General Information of the Compound
| Compound ID |
CP0402608
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1R,3S,3aR,3bS,10R)-1-Ethynyl-1-hydroxy-10-(4-methoxy-phenyl)-12a-methyl-2,3,3a,3b,4,5,9,10,12,12a-decahydro-1H,8H-11-oxa-naphtho[2,1-e]azulen-7-one
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C27H30O4
|
||||||||||||||||||
| Molecular Weight |
418.533
|
||||||||||||||||||
| Canonical SMILES |
COc1ccc(cc1)[C@H]1OC[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C27H30O4/c1-4-27(29)14-13-23-22-11-7-18-15-19(28)8-12-21(18)24(22)25(31-16-26(23,27)2)17-5-9-20(30-3)10-6-17/h1,5-6,9-10,15,22-23,25,29H,7-8,11-14,16H2,2-3H3/t22-,23-,25+,26-,27-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
MRKKLHPKGXOABR-UJTNNZJDSA-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
Protein ID: PT00967, Glucocorticoid receptor
Protein ID: PT01172, Progesterone receptor