(6aS,12aS)-11-hydroxy-2,3,9-trimethoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one
PubChem CID: 137646096
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| Compound Synonyms | CHEMBL4084204 |
|---|---|
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6aS,12aS)-11-hydroxy-2,3,9-trimethoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C19H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BCRQIJDETOPQBA-SJORKVTESA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -5.156 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.076 |
| Compound Name | (6aS,12aS)-11-hydroxy-2,3,9-trimethoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 358.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.088983661538462 |
| Inchi | InChI=1S/C19H18O7/c1-22-9-4-11(20)18-15(5-9)26-16-8-25-12-7-14(24-3)13(23-2)6-10(12)17(16)19(18)21/h4-7,16-17,20H,8H2,1-3H3/t16-,17+/m1/s1 |
| Smiles | COC1=CC(=C2C(=C1)O[C@@H]3COC4=CC(=C(C=C4[C@@H]3C2=O)OC)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amorpha Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients