Altersolanol K
PubChem CID: 42639665
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| Compound Synonyms | altersolanol K, (1R,2R,3R,4aS,9aR,10R)-1,2,3,5,10-pentahydroxy-7-methoxy-2-methyl-1,3,4,4a,9a,10-hexahydroanthracen-9-one, SCHEMBL904367, CHEMBL552249, CHEBI:202462 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2R,3R,4aS,9aR,10R)-1,2,3,5,10-pentahydroxy-7-methoxy-2-methyl-1,3,4,4a,9a,10-hexahydroanthracen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.1 |
| Molecular Formula | C16H20O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCDSEXBCUGEBMO-YFVPKAEFSA-N |
| Fcsp3 | 0.5625 |
| Logs | -2.221 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.242 |
| Compound Name | Altersolanol K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 324.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2974832782608694 |
| Inchi | InChI=1S/C16H20O7/c1-16(22)10(18)5-8-12(15(16)21)14(20)7-3-6(23-2)4-9(17)11(7)13(8)19/h3-4,8,10,12-13,15,17-19,21-22H,5H2,1-2H3/t8-,10+,12-,13+,15+,16+/m0/s1 |
| Smiles | C[C@]1([C@@H](C[C@H]2[C@H]([C@H]1O)C(=O)C3=C([C@@H]2O)C(=CC(=C3)OC)O)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