Hydroxyvalerenic acid
PubChem CID: 6537505
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| Compound Synonyms | Hydroxyvalerenic Acid, 1619-16-5, UNII-043W90DL5F, 043W90DL5F, DTXSID8033564, (E)-3-[(1R,4S,7R,7aR)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid, Hydroxyvalerenic acid (constituent of valerian) [DSC], 2-Propenoic acid, 3-[(1R,4S,7R,7aR)-2,4,5,6,7,7a-hexahydro-1-hydroxy-3,7-dimethyl-1H-inden-4-yl]-2-methyl-, (2E)-, DTXCID6013564, C15H22O3, hydroxyvalerensaure, Hydroxyvalerens?ure, (2E)-3-[(1R,4S,7R,7aR)-2,4,5,6,7,7a-Hexahydro-1-hydroxy-3,7-dimethyl-1H-inden-4-yl]-2-methyl-2-propenoic Acid, Valerenolic Acid, , SCHEMBL4543164, CHEMBL1565922, HY-N7262, Tox21_200020, AKOS040760457, FH65427, NCGC00091907-01, NCGC00091907-02, NCGC00091907-03, NCGC00257574-01, (2E)-3-[(1R,4S,7R,7aR)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylic acid, DA-54189, CAS-1619-16-5, CS-0110986, NS00025280, G89062, Hydroxyvalerenic acid (constituent of valerian) |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P00352, P04150, P10275, Q96RI1, P04792 |
| Iupac Name | (E)-3-[(1R,4S,7R,7aR)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT94 |
| Xlogp | 2.1 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XJNQXTISSHEQKD-UNXUOHHUSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.3 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.578 |
| Compound Name | Hydroxyvalerenic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5767956 |
| Inchi | InChI=1S/C15H22O3/c1-8-4-5-11(6-10(3)15(17)18)13-9(2)7-12(16)14(8)13/h6,8,11-12,14,16H,4-5,7H2,1-3H3,(H,17,18)/b10-6+/t8-,11+,12-,14+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H](C2=C(C[C@H]([C@H]12)O)C)/C=C(\C)/C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all