Acrostalic acid
PubChem CID: 101281322
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Acrostalic acid, (1S,4aR,5S,8aR)-5-(carboxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid, CHEBI:227849, 55306-07-5, (1S,4AS,5S,8ar)-5-(carboxymethyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylate |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4aR,5S,8aR)-5-(carboxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Is Pains | False |
| Molecular Formula | C16H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PWMWTNKJRHUMOB-OJDYBEQGSA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Acrostalic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.167 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 280.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 280.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1694568 |
| Inchi | InChI=1S/C16H24O4/c1-10-5-6-12-15(2,11(10)9-13(17)18)7-4-8-16(12,3)14(19)20/h11-12H,1,4-9H2,2-3H3,(H,17,18)(H,19,20)/t11-,12+,15+,16-/m0/s1 |
| Smiles | C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CC(=O)O)(C)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Deliciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lepidium Apetalum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Momordica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients