5,6,7,8,3',4',5'-Heptamethoxyflavone
PubChem CID: 72815
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| Compound Synonyms | 6965-36-2, 5,6,7,8,3',4',5'-heptamethoxyflavone, 5'-Methoxynobiletin, 5,6,7,8-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one, NSC67580, NSC-67580, FE42EJY6FF, CHEBI:79477, 5,6,7,8-Tetramethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 5,6,7,8-tetramethoxy-2-(3,4,5-trimethoxyphenyl)-, 4H-1-Benzopyran-4-one,5,6,7,8-tetramethoxy-2-(3,4,5-trimethoxyphenyl)-, 2-(3,4,5-Trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one, 5,6,7,8-Tetramethoxy-2-(3,4,5-trimethoxyphenyl)-4H-1-benzopyran-4-one, NSC 67580, UNII-FE42EJY6FF, HEPATAMETHOXYFLAVONE, NCIMech_000172, CHEMBL310982, SCHEMBL6839166, DTXSID10219909, GARDENIN A MONOMETHYL ETHER, CCG-35323, LMPK12111494, AKOS030553627, DA-49715, NCI60_026742, HY-134602, CS-0145760, Q27148553 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 90.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COccOC))cccc6OC))))ccc=O)cco6)cOC))ccc6OC)))OC)))OC |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 624.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6,7,8-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H24O9 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Inchi Key | UAELIRBOLQZEAT-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 5,6,7,8,3',4',5'-heptamethoxyflavone, 5,6,7,8,3',4',5'-heptamethoxyflavone(5'-methoxynobiletin), 5,6,7,8,3'4'5'-heptamethoxy flavone, flavanone_ 5,6,7,8,3',4',5'-heptamethoxyflavone (5'-methoxynobiletin) |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | 5,6,7,8,3',4',5'-Heptamethoxyflavone |
| Exact Mass | 432.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 432.4 |
| 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/C22H24O9/c1-24-14-8-11(9-15(25-2)17(14)26-3)13-10-12(23)16-18(27-4)20(28-5)22(30-7)21(29-6)19(16)31-13/h8-10H,1-7H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC |
| 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 Ageratum Conyzoides (Plant) Rel Props:Reference:ISBN:9788172361792 - 2. Outgoing r'ship
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