General Information of the Compound
| Compound ID |
CP0422914
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| Compound Name |
(1R,3S,3aR,3bS,10R)-1-Hydroxy-10-(4-methoxy-phenyl)-12a-methyl-1-(4-trifluoromethyl-phenylethynyl)-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 |
C34H33F3O4
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| Molecular Weight |
562.628
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| Canonical SMILES |
COc1ccc(cc1)[C@H]1OC[C@@]2(C)[C@@H](CC[C@@]2(O)C#Cc2ccc(cc2)C(F)(F)F)[C@@H]2CCC3=CC(=O)CCC3=C12
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| InChI |
InChI=1S/C34H33F3O4/c1-32-20-41-31(22-5-11-26(40-2)12-6-22)30-27-14-10-25(38)19-23(27)7-13-28(30)29(32)16-18-33(32,39)17-15-21-3-8-24(9-4-21)34(35,36)37/h3-6,8-9,11-12,19,28-29,31,39H,7,10,13-14,16,18,20H2,1-2H3/t28-,29-,31+,32-,33-/m0/s1
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| InChIKey |
ZJHROHSTVJKUKT-YZKFEUJJSA-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