8-Hydroxysclerosporin
PubChem CID: 45380214
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| Compound Synonyms | 8-hydroxysclerosporin, (3S,4R,4aS,8aR)-3-hydroxy-6-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid, CHEMBL1088469, CHEBI:216582 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 406.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,4R,4aS,8aR)-3-hydroxy-6-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZLYNIGWZDMTJTK-ZMJPVWNMSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.949 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.23 |
| Compound Name | 8-Hydroxysclerosporin |
| 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 | -2.7090956 |
| Inchi | InChI=1S/C15H22O3/c1-8(2)14-11-6-9(3)4-5-10(11)12(15(17)18)7-13(14)16/h6-8,10-11,13-14,16H,4-5H2,1-3H3,(H,17,18)/t10-,11+,13-,14-/m1/s1 |
| Smiles | CC1=C[C@H]2[C@@H](CC1)C(=C[C@H]([C@@H]2C(C)C)O)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rumex Patientia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Schnabelia Tetradonta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all