Altersolanol J
PubChem CID: 10913856
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| Compound Synonyms | ALTERSOLANOL J, (2S,3R,4aS,9aS,10R)-2,3,5,10-tetrahydroxy-7-methoxy-2-methyl-1,3,4,4a,9a,10-hexahydroanthracen-9-one, CHEMBL449194, SCHEMBL2791844, CHEBI:211749, 443999-24-4 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 454.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4aS,9aS,10R)-2,3,5,10-tetrahydroxy-7-methoxy-2-methyl-1,3,4,4a,9a,10-hexahydroanthracen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C16H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QJPIXVDUWUJAIT-YLHGYNODSA-N |
| Fcsp3 | 0.5625 |
| Logs | -2.714 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.224 |
| Compound Name | Altersolanol J |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 308.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 308.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.824464181818182 |
| Inchi | InChI=1S/C16H20O6/c1-16(21)6-10-8(5-12(16)18)15(20)13-9(14(10)19)3-7(22-2)4-11(13)17/h3-4,8,10,12,15,17-18,20-21H,5-6H2,1-2H3/t8-,10-,12+,15+,16-/m0/s1 |
| Smiles | C[C@@]1(C[C@H]2[C@H](C[C@H]1O)[C@H](C3=C(C2=O)C=C(C=C3O)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Primula Modesta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all