(6Ar,12aR)-9,12a-dihydroxy-2,3-dimethoxy-8-(3-methylbut-2-enyl)-6,6a-dihydrochromeno[3,4-b]chromen-12-one
PubChem CID: 51136534
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| Compound Synonyms | 82784-44-9, (6Ar,12aR)-9,12a-dihydroxy-2,3-dimethoxy-8-(3-methylbut-2-enyl)-6,6a-dihydrochromeno[3,4-b]chromen-12-one, 12a-Hydroxyrotenonic acid, AKOS040734291 |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6aR,12aR)-9,12a-dihydroxy-2,3-dimethoxy-8-(3-methylbut-2-enyl)-6,6a-dihydrochromeno[3,4-b]chromen-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C23H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GHBZHAWROFXWAR-NFBKMPQASA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | 0.456 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.418 |
| Compound Name | (6Ar,12aR)-9,12a-dihydroxy-2,3-dimethoxy-8-(3-methylbut-2-enyl)-6,6a-dihydrochromeno[3,4-b]chromen-12-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 412.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 412.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7160156 |
| Inchi | InChI=1S/C23H24O7/c1-12(2)5-6-13-16(24)8-7-14-21(13)30-20-11-29-17-10-19(28-4)18(27-3)9-15(17)23(20,26)22(14)25/h5,7-10,20,24,26H,6,11H2,1-4H3/t20-,23-/m1/s1 |
| Smiles | CC(=CCC1=C(C=CC2=C1O[C@@H]3COC4=CC(=C(C=C4[C@@]3(C2=O)O)OC)OC)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Cretica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cordia Americana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Riparium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Glycosmis Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pedicularis Semitorta (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scopolia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients