| Phytochemical Name : Cnicin |
| PCNDIDC0206 |
| Pubchem CID : 5281435 |
| Molecular formula: C20H26O7 |
| Canonical SMILES : CC1=CCCC(=CC2C(C(C1)OC(=O)C(=C)C(CO)O)C(=C)C(=O)O2)CO |
Synonymes : Cnicin|24394-09-0|UNII-C998MWY30L|Cnicine|C998MWY30L|Centaurin|Cynisin|EINECS 246-221-8|C09362|CNICIN [MI]|SCHEMBL1869092|DTXSID90878518|2,3,3a,4,5,8,9,11a-Octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca(b)furan-4-yl 3,4-dihydroxy-2-methylenebutyrate|2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca[b]furan-4-yl 3,4-dihydroxy-2-methylenebutyrate|Butanoic acid, 3,4-dihydroxy-2-methylene-, 2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester|Butanoic acid, 3,4-dihydroxy-2-methylene-, 2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester|Germacra-1(10),4,11(13)-trien-12-oic acid, 6.alpha.,8.alpha.,15-trihydroxy-, 12,6-lactone, 8-(3,4-dihydroxy-2-methylenebutyrate), (Z,E)-|AKOS040760342|Q5137363|(3R)-3,4-DIHYDROXY-2-METHYLENEBUTANOIC ACID (3AR,4S,6E,10Z,11AR)-2,3,3A,4,5,8,9,11A-OCTAHYDRO-10-(HYDROXYMETHYL)-6-METHYL-3-METHYLENE-2-OXOCYCLODECA(B)FURAN-4-YL ESTER|(Z,E)-6.ALPHA.,8.ALPHA.,15-TRIHYDROXYGERMACRA-1(10),4,11(13)-TRIEN-12-OIC ACID 12,6-LACTONE 8-(3,4-DIHYDROXY-2-METHYLENEBUTYRATE) |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 1.970 |
| Log Po/w (XLOGP3) : 0.250 |
| Log Po/w (WLOGP) : 0.950 |
| Log Po/w (MLOGP) : 0.920 |
| Log Po/w (SILICOS-IT) : 1.820 |
| Consensus Log Po/w : 1.180 |