General Information of the Compound
| Compound ID |
CP0449634
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| Compound Name |
4-[(E)-2-(3,3-Dimethyl-2,3-dihydro-benzofuran-5-yl)-propenyl]-benzoic acid methyl ester
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| Structure |
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| Formula |
C21H22O3
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| Molecular Weight |
322.404
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| Canonical SMILES |
COC(=O)c1ccc(\C=C(/C)c2ccc3OCC(C)(C)c3c2)cc1
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| InChI |
InChI=1S/C21H22O3/c1-14(11-15-5-7-16(8-6-15)20(22)23-4)17-9-10-19-18(12-17)21(2,3)13-24-19/h5-12H,13H2,1-4H3/b14-11+
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| InChIKey |
VHXWBUMFZDHHAP-SDNWHVSQSA-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: PT01452, Retinoic acid receptor beta
Protein ID: PT01806, Retinoic acid receptor gamma