General Information of the Compound
| Compound ID |
CP0438419
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| Compound Name |
(8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-(4-methylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
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| Structure |
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| Formula |
C31H38O2
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| Molecular Weight |
442.643
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| Canonical SMILES |
Cc1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#CC(C)(C)C)[C@@H]2CCC3=CC(=O)CCC3=C12
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| InChI |
InChI=1S/C31H38O2/c1-20-6-8-21(9-7-20)26-19-30(5)27(14-15-31(30,33)17-16-29(2,3)4)25-12-10-22-18-23(32)11-13-24(22)28(25)26/h6-9,18,25-27,33H,10-15,19H2,1-5H3/t25-,26+,27-,30-,31+/m0/s1
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| InChIKey |
PJXJJNKJQKAWNV-QLAZATLASA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00894, Androgen receptor
Protein ID: PT00967, Glucocorticoid receptor