| Phytochemical Name : Cafestol |
| PCNDIDC0005 |
| Pubchem CID : 108052 |
| Molecular formula: C20H28O3 |
| Canonical SMILES : CC12CCC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3 |
Synonymes : cafestol|469-83-0|cafesterol|CCRIS 1518|UNII-AC465T6Q6W|AC465T6Q6W|CHEBI:3291|(3bS,5aS,7R,8R,10aR,10bS)-7-(hydroxymethyl)-10b-methyl-3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-5a,8-methanocyclohepta[5,6]naphtho[2,1-b]furan-7-ol|5a,8-Methano-5aH-cyclohepta(5,6)naphtho(2,1-b)furan-7-methanol, 3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-7-hydroxy-10b-methyl-, (3bS,5aS,7R,8R,10aR,10bS)-|5a,8-Methano-5aH-cyclohepta(5,6)naphtho(2,1-b)furan-7-methanol, 3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-7-hydroxy-10b-methyl-, (3bS-(3balpha,5abeta,7beta,8beta,10aalpha,10bbeta))-|SR-05000002204|(-)-cafestol|CAFESTOL [MI]|SCHEMBL93865|CHEMBL1407645|DTXSID3040986|HY-N6257|MFCD01075769|AKOS032949533|CCG-208556|MS-24668|LS-185962|CS-0032793|C09066|E80644|Q423829|SR-05000002204-2|SR-05000002204-3|(1S,4S,12S,13R,16R,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0(1,13).0(4,12).0(5,9)]nonadeca-5(9),6-dien-17-ol|(1S,4S,12S,13R,16R,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-ol|5A,8-METHANO-5AH-CYCLOHEPTA(5,6)NAPHTHO(2,1-B)FURAN-7-METHANOL, 3B,4,5,6,7,8,9,10,10A,10B,11,12-DODECAHYDRO-7-HYDROXY-10B-METHYL-, (3BS-(3B.ALPHA.,5A.BETA.,7.BETA.,8.BETA.,10A.ALPHA.,10B.BETA.))- |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 2.790 |
| Log Po/w (XLOGP3) : 3.280 |
| Log Po/w (WLOGP) : 3.640 |
| Log Po/w (MLOGP) : 2.890 |
| Log Po/w (SILICOS-IT) : 3.680 |
| Consensus Log Po/w : 3.260 |