7,3',4'-Trihydroxy-3,8-dimethoxyflavone
PubChem CID: 44258704
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| Compound Synonyms | 7,3',4'-Trihydroxy-3,8-dimethoxyflavone, CHEBI:69452, DTXSID501157669, LMPK12111608, 38510-52-0, Q27137788, 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,8-dimethoxy-4H-chromen-4-one, 2-(3,4-Dihydroxyphenyl)-7-hydroxy-3,8-dimethoxy-4H-1-benzopyran-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COccoccc6=O))cccc6OC)))O)))))))cccccc6)O))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 517.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,8-dimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLXQONIKJLTKCF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.948 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.444 |
| Synonyms | 7,3,4-trihydroxy-3,8-dimethoxyflavone |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 7,3',4'-Trihydroxy-3,8-dimethoxyflavone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 330.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2478437333333336 |
| Inchi | InChI=1S/C17H14O7/c1-22-16-11(19)6-4-9-13(21)17(23-2)14(24-15(9)16)8-3-5-10(18)12(20)7-8/h3-7,18-20H,1-2H3 |
| Smiles | COC1=C(C=CC2=C1OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Catechu (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Mimosa Abstergens (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Mimosa Amara (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Mimosa Diplotricha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Mimosa Elengi (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Mimosa Hamata (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Mimosa Invisa (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Mimosa Pigra (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Mimosa Pudica (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Mimosa Rubicaulis (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Mimosa Spinisilqua (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Mimosa Suma (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Mimosa Tenuiflora (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Strychnos Diplotricha (Plant) Rel Props:Reference: