General Information of the Compound
| Compound ID |
CP0452514
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| Compound Name |
1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-(2H-tetrazol-5-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
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| Structure |
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| Formula |
C22H30N4O
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| Molecular Weight |
366.509
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| Canonical SMILES |
CC(=O)C1CC[C@H]2[C@@H]3CC=C4C=C(CC[C@]4(C)[C@H]3CC[C@]12C)c1nnn[nH]1
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| InChI |
InChI=1S/C22H30N4O/c1-13(27)17-6-7-18-16-5-4-15-12-14(20-23-25-26-24-20)8-10-21(15,2)19(16)9-11-22(17,18)3/h4,12,16-19H,5-11H2,1-3H3,(H,23,24,25,26)/t16-,17?,18-,19-,21-,22+/m0/s1
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| InChIKey |
CBSJGFZRZULEDU-VXTLHUCTSA-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: PT01430, 3-oxo-5-alpha-steroid 4-dehydrogenase 1
Protein ID: PT01489, 3-oxo-5-alpha-steroid 4-dehydrogenase 2