Ivalin
PubChem CID: 65156
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| Compound Synonyms | Ivalin, CHEBI:6077, (3aR,4aS,7S,8aR,9aR)-7-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one, 5938-03-4, NSC 85237, CHEMBL1644108, BDBM50433447, Eudesma-4(14),11(13)-dien-12-oic acid, 2,8-dihydroxy-, gamma-lactone, C09488, Q27107027 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P01103 |
| Iupac Name | (3aR,4aS,7S,8aR,9aR)-7-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OVIILQQKQPCQTF-GGAZOKNXSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.551 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.585 |
| Compound Name | Ivalin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6899963999999996 |
| Inchi | InChI=1S/C15H20O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12-,13+,15+/m0/s1 |
| Smiles | C[C@]12C[C@H](CC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnica Nevadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Carpesium Faberi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all