General Information of the Compound
| Compound ID |
CP0433447
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| Compound Name |
2-((3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(methoxycarbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yloxy)benzoic acid
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| Structure |
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| Formula |
C38H52O6
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| Molecular Weight |
604.828
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| Canonical SMILES |
COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](Oc6ccccc6C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1
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| InChI |
InChI=1S/C38H52O6/c1-33(2)28-13-16-38(7)30(36(28,5)15-14-29(33)44-27-12-10-9-11-23(27)31(40)41)26(39)21-24-25-22-35(4,32(42)43-8)18-17-34(25,3)19-20-37(24,38)6/h9-12,21,25,28-30H,13-20,22H2,1-8H3,(H,40,41)/t25-,28-,29-,30+,34+,35-,36-,37+,38+/m0/s1
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| InChIKey |
LNZWDWPFTHLSHQ-WFLSRWDRSA-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: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
Protein ID: PT01108, 11-beta-hydroxysteroid dehydrogenase type 2
Protein ID: PT01679, 17-beta-hydroxysteroid dehydrogenase type 2