Demethoxykanugin
PubChem CID: 10381709
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| Compound Synonyms | Demethoxykanugin, 1668-33-3, 2-(benzo[d][1,3]dioxol-5-yl)-3,7-dimethoxy-4H-chromen-4-one, 3,7-dimethoxy-3',4'-methylenedioxyflavone, 2-(2H-1,3-benzodioxol-5-yl)-3,7-dimethoxy-4H-chromen-4-one, Desmethoxykanugin, 2-(1,3-benzodioxol-5-yl)-3,7-dimethoxychromen-4-one, CHEMBL2205108, SCHEMBL13582763, DTXSID70439060, CHEBI:174370, LMPK12111572, AKOS030552854, AK-693/40962743, 2-(1,3-benzodioxol-5-yl)-3,7-dimethoxy-chromen-4-one, 2-(1,3-Benzodioxol-5-yl)-3,7-dimethoxy-4H-1-benzopyran-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCC3CCCC3C2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COccoccc6=O))cccc6)OC))))))))cccccc6)OCO5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from Rhus chinensis (Chinese gall) |
| Scaffold Graph Node Level | OC1CC(C2CCC3OCOC3C2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1,3-benzodioxol-5-yl)-3,7-dimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated flavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H14O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccc3c(c2)OCO3)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UBKPBGYXBIXFFC-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -5.273 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 3.261 |
| Synonyms | 2-(1,3-Benzodioxol-5-yl)-3,7-dimethoxy-4H-1-benzopyran-4-one, 3,7-Dimethoxy-3',4'-methylenedioxyflavone, Demethoxykanugin, Desmethoxykanugin, demethoxykangin, demethoxykanugin, desmethoxykanugin |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cOC, coc |
| Compound Name | Demethoxykanugin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 326.3 |
| 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 |
| Esol | -3.777518133333334 |
| Inchi | InChI=1S/C18H14O6/c1-20-11-4-5-12-14(8-11)24-17(18(21-2)16(12)19)10-3-6-13-15(7-10)23-9-22-13/h3-8H,9H2,1-2H3 |
| Smiles | COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC4=C(C=C3)OCO4)OC |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 7-O-methylated flavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Coccinia Grandis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Euonymus Atropurpureus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Festuca Versuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Jasminum Humile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Neolitsea Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Pongamia Pinnata (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Rhus Chinensis (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788187748090 - 9. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Suregada Lanceolata (Plant) Rel Props:Reference:ISBN:9770972795006