| Phytochemical Name : Cimicifugic acid B |
| PCNDIDC0161 |
| Pubchem CID : 6449880 |
| Molecular formula: C21H20O11 |
| Canonical SMILES : COC1=C(C=C(C=C1)C=CC(=O)OC(C(=O)O)C(CC2=CC(=C(C=C2)O)O)(C(=O)O)O)O |
Synonymes : Cimicifugic acid B|205114-66-5|RMQ0SKL6CI|UNII-RMQ0SKL6CI|CIMICIFUGA ACID B|(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid|Butanedioic acid, 2-9(3,4-dihydroxyphenyl)methyl)-2-hydroxy-3-(((2E)-3-(3-hydroxy-4-methoxyphenyl)-1-oxo-2-propenyl)oxy)-, (2R,3S)-|Butanedioic acid, 2-9(3,4-dihydroxyphenyl)methyl)-2-hydroxy-3-((3-(3-hydroxy-4-methoxyphenyl)-1-oxo-2-propenyl)oxy)-, (S-(R*,S*(E)))-|BUTANEDIOIC ACID, 2-((3,4-DIHYDROXYPHENYL)METHYL)-2-HYDROXY-3-(((2E)-3-(3-HYDROXY-4-METHOXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-, (2R,3S)-|BUTANEDIOIC ACID, 2-((3,4-DIHYDROXYPHENYL)METHYL)-2-HYDROXY-3-((3-(3-HYDROXY-4-METHOXYPHENYL)-1-OXO-2-PROPENYL)OXY)-, (S-(R*,S*-(E)))-|CHEMBL500586|DTXSID801347722|AKOS040761499|Q27288197|NCGC00380872-01!(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid |
| Structure | |
| 3D structure | 2D structure |
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| Log Po/w (iLOGP) : 1.460 |
| Log Po/w (XLOGP3) : 1.460 |
| Log Po/w (WLOGP) : 0.770 |
| Log Po/w (MLOGP) : 0.010 |
| Log Po/w (SILICOS-IT) : 0.930 |
| Consensus Log Po/w : 0.930 |