(6R,6aR,12aR)-4,11,12a-trihydroxy-6,9-dimethoxy-10-methyl-6,6a-dihydrochromeno[3,4-b]chromen-12-one
PubChem CID: 487169
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| Compound Synonyms | 6-Methoxyboeravinone C, (6R,6aR,12aR)-4,11,12a-trihydroxy-6,9-dimethoxy-10-methyl-6,6a-dihydrochromeno[3,4-b]chromen-12-one, CHEMBL477898, DTXSID701104785, 333798-11-1, (6R,12aR)-4,11,12a-Trihydroxy-6,9-dimethoxy-10-methylchromano[3,4-b]chroman-12-one, rel-(6R,6aR,12aR)-6a,12a-Dihydro-4,11,12a-trihydroxy-6,9-dimethoxy-10-methyl[1]benzopyrano[3,4-b][1]benzopyran-12(6H)-one |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 584.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6R,6aR,12aR)-4,11,12a-trihydroxy-6,9-dimethoxy-10-methyl-6,6a-dihydrochromeno[3,4-b]chromen-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C19H18O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UPWSFMIXMFRGQP-OTWHNJEPSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.68 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.427 |
| Compound Name | (6R,6aR,12aR)-4,11,12a-trihydroxy-6,9-dimethoxy-10-methyl-6,6a-dihydrochromeno[3,4-b]chromen-12-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 374.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8131278888888893 |
| Inchi | InChI=1S/C19H18O8/c1-8-11(24-2)7-12-13(14(8)21)16(22)19(23)9-5-4-6-10(20)15(9)27-18(25-3)17(19)26-12/h4-7,17-18,20-21,23H,1-3H3/t17-,18+,19-/m0/s1 |
| Smiles | CC1=C(C=C2C(=C1O)C(=O)[C@@]3([C@@H](O2)[C@@H](OC4=C3C=CC=C4O)OC)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mirabilis Jalapa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all