Volvalerenic acid A
PubChem CID: 46938446
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| Compound Synonyms | VOLVALERENIC ACID A, 1247014-34-1, (1R,2Z,6E,10S)-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carboxylic acid, VOLVALERENate a, CHEMBL1224796, HY-N8136, AKOS040760752, FS-7241, CS-0140183 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 388.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,2Z,6E,10S)-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Is Pains | False |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BBGNZFMMXLMZRC-DXKAXRHTSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Volvalerenic acid A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.4130018 |
| Inchi | InChI=1S/C15H22O2/c1-10-5-4-6-11(14(16)17)9-13-12(8-7-10)15(13,2)3/h5,9,12-13H,4,6-8H2,1-3H3,(H,16,17)/b10-5+,11-9-/t12-,13+/m0/s1 |
| Smiles | C/C/1=C\CC/C(=C/[C@@H]2[C@@H](C2(C)C)CC1)/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