Valerenic acid
PubChem CID: 6440940
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| Compound Synonyms | Valerenic acid, 3569-10-6, (-)-valerenic acid, 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, (E)-3-((4S,7R,7aR)-3,7-Dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylacrylic 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))-, 2-Propenoic acid,3-[(4S,7R,7aR)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-, (2E)-, Nardin, VALERENIC ACID (USP-RS), VALERENIC ACID [USP-RS], C15H22O2, (2E)-3-((4S,7R,7AR)-3,7-DIMETHYL-2,4,5,6,7,7A-HEXAHYDRO-1H-INDEN-4-YL)-2-METHYLACRYLIC ACID, VALERENICACID, (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, MFCD00075694, Valerenic acid (Standard), SCHEMBL403082, SCHEMBL403083, CHEMBL1545045, FEBNTWHYQKGEIQ-SUKRRCERSA-N, GLXC-20388, Valerenic acid, analytical standard, Tox21_200313, BDBM50341378, EX-A10774, AKOS024457400, FV71689, HY-103524R, NCGC00091912-01, NCGC00091912-02, NCGC00257867-01, (2E)-3-[(4S,7R,7aR)-2,4,5,6,7,7a-Hexadydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-2-propenoic acid, (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid, MS-23355, CAS-3569-10-6, HY-103524, CS-0028025, NS00121273, C09743, G12200, VALERENIC ACID (CONSTITUENT OF VALERIAN), VALERENIC ACID (CONSTITUENT OF VALERIAN) [DSC], Valerenic acid - Valeriana officinalis (common valerian), Valerenic acid, primary pharmaceutical reference standard, Valerenic acid, United States Pharmacopeia (USP) Reference Standard, (2E)-3-[(4S,7R,7aR)-2,4,5,6,7,7a-Hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-2-propenoic acid, (2E)-3-[(4S\,7R\,7aR)-3\,7-dimethyl-2\,4\,5\,6\,7\,7a-hexahydro-1H-inden-4-yl]-2-methylacrylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Valerenane sesquiterpenoids |
| Deep Smiles | C[C@@H]CC[C@H]C=CCC[C@H]95)))C)))/C=C/C=O)O))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P16473, P00352, P19793, P04150, Q03181, Q16236, P10145, P51449, P28702, P48443, P28472, Q9ES14, P04792, P05412 |
| Iupac Name | (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT210, NPT94, NPT546, NPT5983, NPT5981 |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2CC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FEBNTWHYQKGEIQ-SUKRRCERSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.202 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.997 |
| Synonyms | valerenic acid |
| Esol Class | Soluble |
| Functional Groups | C/C(=CC)C(=O)O, CC(C)=C(C)C |
| Compound Name | Valerenic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2021018000000003 |
| Inchi | InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\C)/C(=O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Valeriana Hardwickii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all