Volvalerenic acid B
PubChem CID: 46938447
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| Compound Synonyms | VOLVALERENIC ACID B, CHEMBL1224797 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 513.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,2Z,6E,9S,10S)-9-acetyloxy-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Is Pains | False |
| Molecular Formula | C17H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QNDDQIIKPNRXOB-JPXTWOJNSA-N |
| Fcsp3 | 0.6470588235294118 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Volvalerenic acid B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.167 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 292.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 292.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.275425 |
| Inchi | InChI=1S/C17H24O4/c1-10-6-5-7-12(16(19)20)9-13-15(17(13,3)4)14(8-10)21-11(2)18/h6,9,13-15H,5,7-8H2,1-4H3,(H,19,20)/b10-6+,12-9-/t13-,14+,15-/m1/s1 |
| Smiles | C/C/1=C\CC/C(=C/[C@@H]2[C@@H](C2(C)C)[C@H](C1)OC(=O)C)/C(=O)O |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients