| Phytochemical Name : Vulgarin |
| PCNDIDV0044 |
| Pubchem CID : 94253 |
| Molecular formula: C15H20O4 |
| Canonical SMILES : CC1C2CCC3(C(C2OC1=O)C(C=CC3=O)(C)O)C |
Synonymes : Vulgarin|Barrelin|3162-56-9|Tauremizin|Tauremisin|Judaicin (sesquiterpene)|Judaicin (eudesmane naphthofuran)|Judaicin|TAUREMIZINE|(3S,3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione|CHEBI:10024|3a,5,5a,9,9a,9b-Hexahydro-9-hydroxy-3,5a,9-trimethylnaphtho(1,2-b)furan-2,6(3H,4H)-dione|Eudesm-2-en-12-oic acid, 4,6-alpha-dihydroxy-1-oxo-, gamma-lactone, (11S)-|(3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3a,5,5a,9,9a,9b-hexahydronaphtho[1,2-b]furan-2,6(3H,4H)-dione|Naphtho(1,2-b)furan-2,6(3H,4H)-dione, 3a,5,5a,9,9a,9b-hexahydro-9-hydroxy-3,5a,9-trimethyl-, (3S,3aS,5aR,9R,9aS,9bS)-|Naphtho(1,2-b)furan-2,6(3H,4H)-dione, 3a,5,5a,9,9a,9b-hexahydro-9-hydroxy-3,5a,9-trimethyl-, (3S-(3alpha,3aalpha,5abeta,9alpha,9aalpha,9bbeta))-|SMR000445685|MLS000728573|MLS001185447|CHEMBL1422618|DTXSID30928884|HMS2225C10|BBL034028|STK013739|AKOS001483019|Vulgarin, >=90% (LC/MS-ELSD)|NCGC00247310-01|NCGC00247310-02|NCGC00247310-03|LS-68583|VS-12384|C09600|Q27108555|Eudesm-2-en-12-oic acid, 4,6.alpha.-dihydroxy-1-oxo-, .gamma.-lactone, (11S)-|(3S,3AS,5AR,9R,9AS,9BS)-9-HYDROXY-3,5A,9-TRIMETHYL-2H,3H,3AH,4H,5H,5AH,6H,9H,9AH,9BH-NAPHTHO[1,2-B]FURAN-2,6-DIONE|Naphtho[1,2-b]furan-2,6(3H,4H)-dione, 3a,5,5a,9,9a,9b-hexahydro-9-hydroxy-3,5a,9-trimethyl-, [3S-(3.alpha.,3a.alpha.,5a.beta.,9.alpha.,9a.alpha.,9b.beta.)]- |
| Structure | |
| 3D structure | 2D structure |
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| Log Po/w (iLOGP) : 1.850 |
| Log Po/w (XLOGP3) : 1.250 |
| Log Po/w (WLOGP) : 1.470 |
| Log Po/w (MLOGP) : 1.620 |
| Log Po/w (SILICOS-IT) : 1.750 |
| Consensus Log Po/w : 1.590 |

