General Information of the Compound
| Compound ID |
CP0402612
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| Compound Name |
(1S,3S,3aR,3bS,10R)-10-(4-Dimethylamino-phenyl)-1-hydroxy-12a-methyl-2,3,3a,3b,4,5,9,10,12,12a-decahydro-1H,8H-11-oxa-naphtho[2,1-e]azulen-7-one
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| Structure |
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| Formula |
C26H33NO3
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| Molecular Weight |
407.554
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| Canonical SMILES |
CN(C)c1ccc(cc1)[C@H]1OC[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCC3=CC(=O)CCC3=C12
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| InChI |
InChI=1S/C26H33NO3/c1-26-15-30-25(16-4-7-18(8-5-16)27(2)3)24-20-11-9-19(28)14-17(20)6-10-21(24)22(26)12-13-23(26)29/h4-5,7-8,14,21-23,25,29H,6,9-13,15H2,1-3H3/t21-,22-,23-,25+,26-/m0/s1
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| InChIKey |
MSXGTYHENMHFRJ-XCEQJGIUSA-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: PT00967, Glucocorticoid receptor
Protein ID: PT01172, Progesterone receptor