(1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methyl-2-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID: 101840063
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| Compound Synonyms | CHEMBL4085764 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methyl-2-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | COZNAXBZFKROPK-OEAZPXKUSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.054 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.822 |
| Compound Name | (1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methyl-2-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4358272000000003 |
| Inchi | InChI=1S/C20H30O4/c1-13-6-7-17-19(3,9-5-10-20(17,4)18(23)24)15(13)12-16(22)14(2)8-11-21/h8,15,17,21H,1,5-7,9-12H2,2-4H3,(H,23,24)/b14-8+/t15-,17+,19+,20-/m0/s1 |
| Smiles | C/C(=C\CO)/C(=O)C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lepidium Apetalum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Momordica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients