14-Hydroxy-6,12-muuroloadien-15-oic acid
PubChem CID: 70698100
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| Compound Synonyms | 14-hydroxy-6,12-muuroloadien-15-oic acid, CHEBI:69354, (4aS,5S,8S,8aR)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid, 14-Hydroxy-6,12-muuroloadien-15-Oate, Q27137695, (4aS,5S,8S,8aR)-8-[1-(hydroxymethyl)vinyl]-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 383.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aS,5S,8S,8aR)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JSCXVSJJZJIGJC-WTDIUWLJSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.623 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.263 |
| Compound Name | 14-Hydroxy-6,12-muuroloadien-15-oic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1722956 |
| Inchi | InChI=1S/C15H22O3/c1-9-3-5-13(10(2)8-16)14-7-11(15(17)18)4-6-12(9)14/h7,9,12-14,16H,2-6,8H2,1H3,(H,17,18)/t9-,12-,13+,14-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]([C@@H]2[C@H]1CCC(=C2)C(=O)O)C(=C)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eremophila Mitchellii (Plant) Rel Props:Source_db:cmaup_ingredients