Hibiscetin heptamethyl ether
PubChem CID: 5318050
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| Compound Synonyms | 21634-52-6, Hibiscetin heptamethyl ether, 3',4',5',3,5,7,8-Heptamethoxyflavone, 3,5,7,8,3',4',5'-Heptamethoxyflavone, 3,3',4',5,5',7,8-HEPTAMETHOXYFLAVONE, 3,5,7,8-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one, Conyzatin dimethyl ether, SCHEMBL16894627, CHEBI:182687, HY-N1785, WAA63452, LMPK12113278, AKOS022184787, FS-9569, DA-60196, CS-0017638, NS00134227, AK-693/43417398, B0005-174594, NCGC00385661-01!3,5,7,8-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one |
|---|---|
| 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 | Flavonols |
| Deep Smiles | COcccccc6OC)))OC))))coccOC))cOC))ccc6c=O)c%10OC)))))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 | 637.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,7,8-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H24O9 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Inchi Key | AFQWYRUBZJYCIF-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | hibiscetin heptamethyl ether |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | Hibiscetin heptamethyl ether |
| 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/c1-24-12-10-15(27-4)20(29-6)21-16(12)17(23)22(30-7)18(31-21)11-8-13(25-2)19(28-5)14(9-11)26-3/h8-10H,1-7H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2=C(C(=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 Codonopsis Pilosula (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:npass_chem_all