Tetrahydroaltersolanol B
PubChem CID: 70683135
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| Compound Synonyms | Tetrahydroaltersolanol B, Tetrahydroaltersolanol-b, 7H9XZJ8YVD, UNII-7H9XZJ8YVD, 85483-70-1, (2R,3S,4aS,9aS,10R)-1,3,4,4a,9a,10-Hexahydro-2,3,8,10-tetrahydroxy-6-methoxy-3-methyl-9(2H)-anthracenone, 9(2H)-Anthracenone, 1,3,4,4a,9a,10-hexahydro-2,3,8,10-tetrahydroxy-6-methoxy-3-methyl-, (2R-(2alpha,3alpha,4aalpha,9abeta,10alpha))-, 9(2H)-ANTHRACENONE, 1,3,4,4A,9A,10-HEXAHYDRO-2,3,8,10-TETRAHYDROXY-6-METHOXY-3-METHYL-, (2R-(2.ALPHA.,3.ALPHA.,4A.ALPHA.,9A.BETA.,10.ALPHA.))-, CHEMBL2011665, (2R,3S,4aS,9aS,10R)-2,3,8,10-tetrahydroxy-6-methoxy-3-methyl-1,2,4,4a,9a,10-hexahydroanthracen-9-one |
|---|---|
| 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 |
| Uniprot Id | n.a. |
| Iupac Name | (2R,3S,4aS,9aS,10R)-2,3,8,10-tetrahydroxy-6-methoxy-3-methyl-1,2,4,4a,9a,10-hexahydroanthracen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C16H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GYPNJHLHXZTDFI-AGMUGAOZSA-N |
| Fcsp3 | 0.5625 |
| Logs | -1.814 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.713 |
| Compound Name | Tetrahydroaltersolanol B |
| 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 | -2.1709641818181815 |
| 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/h3-4,8,10,12,14,17-19,21H,5-6H2,1-2H3/t8-,10-,12+,14-,16-/m0/s1 |
| Smiles | C[C@@]1(C[C@H]2[C@H](C[C@H]1O)C(=O)C3=C([C@@H]2O)C=C(C=C3O)OC)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