3,4',5-Trihydroxy-3',6,7-trimethoxyflavone
PubChem CID: 6453535
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| Compound Synonyms | 578-71-2, 3,4',5-Trihydroxy-3',6,7-trimethoxyflavone, 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one, Flavone, 3,4',5-trihydroxy-3',6,7-trimethoxy-, 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychromen-4-one, 3,5,4'-trihydroxy-6,7,3'-trimethoxyflavone, 3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-, CHEMBL3325484, SCHEMBL16760583, DTXSID30206492, LMPK12113002, EN300-1428866, Z2650814612 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C18H16O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RQJFJWHHIIPKGW-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.801 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.248 |
| Compound Name | 3,4',5-Trihydroxy-3',6,7-trimethoxyflavone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 360.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6576562153846157 |
| Inchi | InChI=1S/C18H16O8/c1-23-10-6-8(4-5-9(10)19)17-16(22)14(20)13-11(26-17)7-12(24-2)18(25-3)15(13)21/h4-7,19,21-22H,1-3H3 |
| Smiles | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all