15-Hydroxysclerosporin
PubChem CID: 45380211
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| Compound Synonyms | 15-hydroxysclerosporin, (4R,4aS,8aR)-6-(hydroxymethyl)-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid, CHEMBL1087672, CHEBI:224870 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 393.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,4aS,8aR)-6-(hydroxymethyl)-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Is Pains | False |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YHQBOWLIXXWZPY-MBNYWOFBSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 15-Hydroxysclerosporin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5548955999999996 |
| Inchi | InChI=1S/C15H22O3/c1-9(2)11-5-6-13(15(17)18)12-4-3-10(8-16)7-14(11)12/h6-7,9,11-12,14,16H,3-5,8H2,1-2H3,(H,17,18)/t11-,12+,14-/m1/s1 |
| Smiles | CC(C)[C@H]1CC=C([C@H]2[C@@H]1C=C(CC2)CO)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 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