Poly(oxy-1,2-ethanediyl), alpha,alpha'-phosphinicobis-omega-((1-oxo-9,12,15-octadecatrienyl)oxy)-, (all-Z)-
PubChem CID: 5322065
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| Compound Synonyms | 7,3',4'-Trihydroxyflavone, 2150-11-0, 3',4',7-Trihydroxyflavone, 2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one, 2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one, CHEMBL301624, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-hydroxy-, 3',4',7- TRIHYDROXY FLAVONE, 2-(3,4-Dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one, Flavone, 7,3',4'-trihydroxy-, 104666-14-0, T 414, 3 inverted exclamation marka,4 inverted exclamation marka,7-Trihydroxyflavone, Flavone, 3',4',7-trihydroxy- (6CI,7CI,8CI), 2-(3,4-Dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one, 3',4',7-Trihydroxyflavone, 3',4',7-Trihydroxylflavone, 5-Deoxyluteolin, 7,3',4'-Trihydroxyflavone, BRN 0253031, 4hlf, 2-(3,4-Dihydroxy-phenyl)-7-hydroxy-chromen-4-one, MFCD00017434, 3',4',7-Trihydroxyflavon, NS7F7K27CD, SCHEMBL34405, 7, 3',4'-Trihydroxyflavone, 3'',4'',7-trihydroxyflavon, 7,3'',4''-Trihydroxyflavone, DTXSID30175836, CHEBI:196247, PVFGJHYLIHMCQD-UHFFFAOYSA-N, HY-N2736, BDBM50077325, LMPK12110042, AKOS016009456, FT66567, BS-49064, DB-045596, CS-0023236, NS00116328, D81760, 2-(3,4-dihydroxyphenyl)-7-hydroxy-chromen-4-one, 5-18-04-00590 (Beilstein Handbook Reference), Q23055239, 2-(3,4-Bis(oxidanyl)phenyl)-7-oxidanyl-chromen-4-one, 15Z, Poly(oxy-1,2-ethanediyl), .alpha.,.alpha.'-phosphinicobis-.omega.-[(1-oxo-9,12,15-octadecatrienyl)oxy]-, (all-Z)-, Poly(oxy-1,2-ethanediyl), alpha,alpha'-phosphinicobis-omega-((1-oxo-9,12,15-octadecatrienyl)oxy)-, (all-Z)- |
|---|---|
| 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 | Flavones |
| Deep Smiles | Occcccc6)occc6=O)))cccccc6)O))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Flavonoids |
| Description | 3',4',7-Trihydroxyflavone is a member of the class of compounds known as flavones. Flavones are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one). Thus, 3',4',7-trihydroxyflavone is considered to be a flavonoid lipid molecule. 3',4',7-Trihydroxyflavone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3',4',7-Trihydroxyflavone can be found in alfalfa, broad bean, and fenugreek, which makes 3',4',7-trihydroxyflavone a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P16116, n.a., O14746, P09874, Q9H2K2, O95271, P27169, P08170, P09917, P09467 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT2562, NPT2563, NPT588, NPT570 |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O5 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PVFGJHYLIHMCQD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0 |
| Logs | -2.045 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.175 |
| Synonyms | 2-(3,4-Dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one, 3,4’,7-trihydroxyflavone, 7,3',4'-trihydroxyflavone, flavone, 3',4',7-trihydroxy, flavone, 7,3' 4'-trihydroxy, flavone, 7,3',4-trihydroxy |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | Poly(oxy-1,2-ethanediyl), alpha,alpha'-phosphinicobis-omega-((1-oxo-9,12,15-octadecatrienyl)oxy)-, (all-Z)- |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Lipinski Rule Of 5 | True |
| Esol | -2.8793880000000005 |
| Inchi | InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H |
| Smiles | C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=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 Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Croton Zehntneri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dorstenia Dinklagei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycine Soja (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Sapium Haematospermum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Scutellaria Baicalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Sophora Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Sophora Viciifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:fooddb_chem_all - 15. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all