3',8-Dihydroxy-4',6,7-trimethoxyisoflavone
PubChem CID: 3044875
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| Compound Synonyms | 3',8-Dihydroxy-4',6,7-trimethoxyisoflavone, 57800-11-0, BRN 1329464, 6,7-Dimethoxy-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran, DTXSID50206499, 4H-1-Benzopyran, 6,7-dimethoxy-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-, 5-18-05-00570 (Beilstein Handbook Reference), 8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one, SCHEMBL6338331, DTXCID00128990, DB-324450 |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C18H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CFAKQDITHIYGEK-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.967 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.378 |
| Compound Name | 3',8-Dihydroxy-4',6,7-trimethoxyisoflavone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 344.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1860778000000005 |
| Inchi | InChI=1S/C18H16O7/c1-22-13-5-4-9(6-12(13)19)11-8-25-17-10(15(11)20)7-14(23-2)18(24-3)16(17)21/h4-8,19,21H,1-3H3 |
| Smiles | COC1=C(C=C(C=C1)C2=COC3=C(C(=C(C=C3C2=O)OC)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients