Volvalerenic Acid C
PubChem CID: 46938448
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| Compound Synonyms | Volvalerenic Acid C, CHEMBL1224798, DTXSID501349343 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | UFUCTYSVQPEEFA-ZTUIHPJCSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Compound Name | Volvalerenic Acid C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 406.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,2Z,6S,10S)-6-hydroxy-11,11-dimethyl-7-methylidenebicyclo[8.1.0]undec-2-ene-3-carboxylic acid |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -2.8443956000000004 |
| Inchi | InChI=1S/C15H22O3/c1-9-4-6-11-12(15(11,2)3)8-10(14(17)18)5-7-13(9)16/h8,11-13,16H,1,4-7H2,2-3H3,(H,17,18)/b10-8-/t11-,12+,13-/m0/s1 |
| Smiles | CC1([C@@H]2[C@H]1/C=C(/CC[C@@H](C(=C)CC2)O)\C(=O)O)C |
| Xlogp | 2.4 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C15H22O3 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients