11-Hydroxysclerosporin
PubChem CID: 45380213
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| Compound Synonyms | 11-hydroxysclerosporin, (4S,4aS,8aR)-4-(2-hydroxypropan-2-yl)-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid, 11-hydroxy sclerosporin, CHEMBL1087162, CHEBI:218851, (4S,4AS,8ar)-4-(2-hydroxypropan-2-yl)-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylate |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | GOAYTHWKOQUNGK-DRZSPHRISA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Compound Name | 11-Hydroxysclerosporin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 417.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4S,4aS,8aR)-4-(2-hydroxypropan-2-yl)-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.5263956 |
| Inchi | InChI=1S/C15H22O3/c1-9-4-5-10-11(14(16)17)6-7-13(12(10)8-9)15(2,3)18/h6,8,10,12-13,18H,4-5,7H2,1-3H3,(H,16,17)/t10-,12-,13-/m0/s1 |
| Smiles | CC1=C[C@H]2[C@@H](CC1)C(=CC[C@@H]2C(C)(C)O)C(=O)O |
| Xlogp | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H22O3 |
- 1. Outgoing r'ship
FOUND_INto/from Rumex Patientia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schnabelia Tetradonta (Plant) Rel Props:Source_db:cmaup_ingredients