| Phytochemical Name : Valerenic acid |
| PCNDIDV0001 |
| Pubchem CID : 6440940 |
| Molecular formula: C15H22O2 |
| Canonical SMILES : CC1CCC(C2=C(CCC12)C)C=C(C)C(=O)O |
Synonymes : Valerenic acid|3569-10-6|(-)-valerenic acid|VALERENICACID|CHEBI:9921|34NDB285PM|DTXSID8034089|UNII-34NDB285PM|DTXCID6014089|(2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylic acid|(2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid|2-Propenoic acid, 3-(2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl)-2-methyl-, (4S-(4alpha(E),7beta,7aalpha))-|Nardin|VALERENIC ACID (USP-RS)|VALERENIC ACID [USP-RS]|(2E)-3-((4S,7R,7AR)-3,7-DIMETHYL-2,4,5,6,7,7A-HEXAHYDRO-1H-INDEN-4-YL)-2-METHYLACRYLIC ACID|(2E)-3-[(4S,7R,7aR)-2,4,5,6,7,7a-Hexadydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-2-propenoic acid|2-Propenoic acid,3-[(4S,7R,7aR)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-, (2E)-|(2E)-3-((4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid|Valerian dry extract|SCHEMBL403082|SCHEMBL403083|CHEMBL1545045|Valerenic acid, analytical standard|(E)-3-((4S,7R,7aR)-3,7-Dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylacrylic acid|Tox21_200313|BDBM50341378|MFCD00075694|AKOS024457400|NCGC00091912-01|NCGC00091912-02|NCGC00257867-01|MS-23355|CAS-3569-10-6|HY-103524|LS-123648|CS-0028025|C09743|VALERENIC ACID (CONSTITUENT OF VALERIAN)|VALERENIC ACID (CONSTITUENT OF VALERIAN) [DSC]|Valerenic acid, primary pharmaceutical reference standard|Valerenic acid, United States Pharmacopeia (USP) Reference Standard |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 2.550 |
| Log Po/w (XLOGP3) : 3.240 |
| Log Po/w (WLOGP) : 3.790 |
| Log Po/w (MLOGP) : 3.350 |
| Log Po/w (SILICOS-IT) : 2.990 |
| Consensus Log Po/w : 3.180 |