Amethystonoic acid
PubChem CID: 44584280
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Amethystonoic acid, CHEMBL516840 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | XQDWXCVQCUOQHW-OPBMPMSJSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Compound Name | Amethystonoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,4S,5S,9S,10S,12S,13R,16R)-2,12,16-trihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.4888660000000002 |
| Inchi | InChI=1S/C20H28O6/c1-9-14-10(21)7-12-18(2)5-4-6-19(3,17(25)26)11(18)8-13(22)20(12,15(9)23)16(14)24/h10-14,16,21-22,24H,1,4-8H2,2-3H3,(H,25,26)/t10-,11-,12-,13+,14+,16+,18+,19-,20-/m0/s1 |
| Smiles | C[C@@]12CCC[C@]([C@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)(C)C(=O)O |
| Xlogp | 0.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H28O6 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Albopilosus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Amethystoides (Plant) Rel Props:Source_db:cmaup_ingredients