5,7,3'-Trihydroxy-3,5'-dimethoxy-2'-(3'-methylbut-2-enyl)flavone
PubChem CID: 51041990
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| Compound Synonyms | CHEMBL1689344, CHEBI:70025, 5,7,3'-trihydroxy-3,5'-dimethoxy-2'-(3'-methylbut-2-enyl)flavone, 5,7-dihydroxy-2-[3-hydroxy-5-methoxy-2-(3-methylbut-2-en-1-yl)phenyl]-3-methoxy-4H-chromen-4-one, DTXSID601111684, BDBM50339158, Q27138367, 5,7,3''-trihydroxy-3,5''-dimethoxy-2''-(3''-methylbut-2-enyl)flavone, 1268140-26-6, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-[3-hydroxy-5-methoxy-2-(3-methyl-2-buten-1-yl)phenyl]-3-methoxy- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COcccO)ccc6)cocccO)ccc6c=O)c%10OC)))))O)))))))))CC=CC)C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9UNQ0 |
| Iupac Name | 5,7-dihydroxy-2-[3-hydroxy-5-methoxy-2-(3-methylbut-2-enyl)phenyl]-3-methoxychromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Inchi Key | DFZUWIAIIXJYQQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 3,5-dihydroxy-6,7-dimethoxy-flavone |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cO, cOC, coc |
| Compound Name | 5,7,3'-Trihydroxy-3,5'-dimethoxy-2'-(3'-methylbut-2-enyl)flavone |
| Exact Mass | 398.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 398.4 |
| 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 |
| Inchi | InChI=1S/C22H22O7/c1-11(2)5-6-14-15(9-13(27-3)10-16(14)24)21-22(28-4)20(26)19-17(25)7-12(23)8-18(19)29-21/h5,7-10,23-25H,6H2,1-4H3 |
| Smiles | CC(=CCC1=C(C=C(C=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)C |
| 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 Verbascum Thapsus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279