General Information of the Compound
| Compound ID |
CP0431296
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| Compound Name |
(8S,11R,13S,14S,17S)-11-(1,3-benzoxazol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
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| Structure |
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| Formula |
C28H29NO3
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| Molecular Weight |
427.544
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| Canonical SMILES |
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc2ocnc2c1
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| InChI |
InChI=1S/C28H29NO3/c1-3-11-28(31)12-10-23-21-7-4-17-13-19(30)6-8-20(17)26(21)22(15-27(23,28)2)18-5-9-25-24(14-18)29-16-32-25/h5,9,13-14,16,21-23,31H,4,6-8,10,12,15H2,1-2H3/t21-,22+,23-,27-,28-/m0/s1
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| InChIKey |
XDAWAGMTCJTDDV-BZAFBGKRSA-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