General Information of the Compound
| Compound ID |
CP0397052
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| Compound Name |
(1R,3S,3aR,3bS,10R)-1-Hydroxy-10-(4-methoxy-phenyl)-12a-methyl-1-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 |
C33H34O4
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| Molecular Weight |
494.631
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| Canonical SMILES |
COc1ccc(cc1)[C@H]1OC[C@@]2(C)[C@@H](CC[C@@]2(O)C#Cc2ccccc2)[C@@H]2CCC3=CC(=O)CCC3=C12
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| InChI |
InChI=1S/C33H34O4/c1-32-21-37-31(23-8-12-26(36-2)13-9-23)30-27-15-11-25(34)20-24(27)10-14-28(30)29(32)17-19-33(32,35)18-16-22-6-4-3-5-7-22/h3-9,12-13,20,28-29,31,35H,10-11,14-15,17,19,21H2,1-2H3/t28-,29-,31+,32-,33-/m0/s1
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| InChIKey |
QHIXHFRNTAVAPK-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