General Information of the Compound
| Compound ID |
CP0402611
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| Compound Name |
(1R,3S,3aR,3bS,10R)-10-(4-Dimethylamino-phenyl)-1-ethynyl-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 |
C28H33NO3
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| Molecular Weight |
431.576
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| Canonical SMILES |
CN(C)c1ccc(cc1)[C@H]1OC[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12
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| InChI |
InChI=1S/C28H33NO3/c1-5-28(31)15-14-24-23-12-8-19-16-21(30)11-13-22(19)25(23)26(32-17-27(24,28)2)18-6-9-20(10-7-18)29(3)4/h1,6-7,9-10,16,23-24,26,31H,8,11-15,17H2,2-4H3/t23-,24-,26+,27-,28-/m0/s1
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| InChIKey |
DZIWDYAOHLYJGW-DDEQHYEBSA-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