General Information of the Compound
| Compound ID |
CP0401202
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| Compound Name |
(1R,3S,3aR,3bS,10R)-10-(4-Dimethylamino-phenyl)-1-hydroxy-12a-methyl-1-prop-1-ynyl-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 |
C29H35NO3
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| Molecular Weight |
445.603
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| Canonical SMILES |
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](OC[C@]12C)c1ccc(cc1)N(C)C
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| InChI |
InChI=1S/C29H35NO3/c1-5-15-29(32)16-14-25-24-12-8-20-17-22(31)11-13-23(20)26(24)27(33-18-28(25,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-25,27,32H,8,11-14,16,18H2,1-4H3/t24-,25-,27+,28-,29-/m0/s1
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| InChIKey |
UYBJISPAOAQTKQ-CIMCPGRJSA-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