General Information of the Compound
| Compound ID |
CP0304423
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| Compound Name |
3-(1,3-benzodioxol-5-yl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
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| Synonyms |
1-[(3S)-3beta,5beta-Dimethylpiperidino]-3-(1,3-benzodioxole-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-propanone
3-(1,3-Benzodioxol-5-yl)-1-(cis-3,5-dimethyl-1-piperidinyl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-propanone
AKOS032947172
BDBM50426366
CHEMBL2326408
ML209
NCGC00238427-01
NCGC00238427-02
SCHEMBL14826293
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| Structure |
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| Formula |
C25H31NO6
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| Molecular Weight |
441.524
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| Canonical SMILES |
COc1cc(O)c(C(CC(=O)N2C[C@@H](C)C[C@@H](C)C2)c2ccc3OCOc3c2)c(OC)c1
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| InChI |
InChI=1S/C25H31NO6/c1-15-7-16(2)13-26(12-15)24(28)11-19(17-5-6-21-22(8-17)32-14-31-21)25-20(27)9-18(29-3)10-23(25)30-4/h5-6,8-10,15-16,19,27H,7,11-14H2,1-4H3/t15-,16+,19?
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| InChIKey |
YEKVAIMYYCZDLI-MCPYQZEQSA-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: PT02663, Nuclear receptor ROR-gamma
Protein ID: PT01555, Oxysterols receptor LXR-alpha
Protein ID: PT02513, Steroid hormone receptor ERR1
Protein ID: PT01591, Thyroid hormone receptor alpha
Protein ID: PT01018, Thyroid hormone receptor beta
Clinical Information about the Compound