3,7,4'-Trihydroxyflavone
PubChem CID: 5281611
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| Compound Synonyms | 3,7,4'-Trihydroxyflavone, 2034-65-3, RESOKAEMPFEROL, 5-Deoxykaempferol, 3,4',7-Trihydroxyflavone, 3,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one, 3,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one, 5-Deoxykampferol, 4',7-Dihydroxyflavonol, 4H-1-Benzopyran-4-one, 3,7-dihydroxy-2-(4-hydroxyphenyl)-, 3,7,4-trihydroxyflavone, 5-Dehydroxykaempferol, Flavone, 3,7,4'-trihydroxy-, CDB76C6V7X, 3,7-Dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, Resokaempherol, 4',7-Dihydroxyflavanol, 3,4',7-Trihydroxyflavone, Resokaempferol, MFCD00016939, UNII-CDB76C6V7X, SCHEMBL344710, CHEMBL242383, Resokaempferol, 5-Deoxykaempferol, BDBM26657, DTXSID90174249, CHEBI:196244, OBWHQJYOOCRPST-UHFFFAOYSA-N, TNP00041, LMPK12111552, AKOS024282395, FT67599, NCGC00017177-01, NCGC00017177-02, NCGC00142439-01, DA-49519, MS-23817, HY-111806, CS-0092579, NS00116302, G12064, Q63398249, Z2216897705 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | Occcccc6))cocccO)ccc6c=O)c%10O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from Cicer arietinum (chickpea). 3,4',7-Trihydroxyflavone is found in chickpea, lentils, and pulses. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 422.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O5 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Inchi Key | OBWHQJYOOCRPST-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 3,7-Dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 3,7,4-trihydroxyflavone, 3,7,4'-Trihydroxyflavone, 4',7-Dihydroxyflavonol, 4H-1-Benzopyran-4-one, 3,7-dihydroxy-2-(4-hydroxyphenyl)-, 5-Deoxykaempferol, Resokaempferol, 3,7,4-Trihydroxyflavone, 3',4',7-trihydroxyflavone, 3,4',7-trihydroxyflavone, 3,4,7-trihydroxyflavone, 3,7,4' -trihydroxyflavone, 3,7,4'-trihydroxyflavone, 4',7-dihydroxy-flavonol, 5-deoxykaempferol, flavone,3,7,4'-trihydroxy |
| Substituent Name | 3-hydroxyflavone, Hydroxyflavonoid, 7-hydroxyflavonoid, 4'-hydroxyflavonoid, 3-hydroxyflavonoid, Chromone, 1-benzopyran, Benzopyran, Pyranone, Phenol, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Oxacycle, Organoheterocyclic compound, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | 3,7,4'-Trihydroxyflavone |
| Kingdom | Organic compounds |
| Exact Mass | 270.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 270.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H |
| Smiles | C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Flavonols |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Cicer Arietinum (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 6. Outgoing r'ship
FOUND_INto/from Pterocarpus Marsupium (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 7. Outgoing r'ship
FOUND_INto/from Sophora Secundiflora (Plant) Rel Props:Reference:ISBN:9788185042138 - 8. Outgoing r'ship
FOUND_INto/from Trifolium Repens (Plant) Rel Props:Reference:ISBN:9788185042053