Dillenetin
PubChem CID: 5487855
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| Compound Synonyms | Dillenetin, 3306-29-4, 3,4-Dimethoxy-3,5,7-trihydroxyflavone, 2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxychromen-4-one, 3',4'-Dimethoxyquercetin, 3',4'-Di-O-methylquercetin, 2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one, S3Z5LJ2T0Y, 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxy-, 3,5,7-Trihydroxy-3',4'-dimethoxyflavone, 3`,4`-Dimethoxy-3,5,7-trihydroxyflavone, 2-(3,4-Dimethoxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one, 3',4'-O-dimethylquercetin, quercetin 3',4'-dimethyl ether, UNII-S3Z5LJ2T0Y, 3',4'-dimethylquercetin, SCHEMBL3211188, CHEMBL2043330, DTXSID80186715, CHEBI:174458, LMPK12112411, FD69716, 5,7-Dihydroxy-3',4'-dimethoxyflavonol, QUERCETIN-3',4'-DIMETHYL ETHER, 3,5,7-trihydroxy-3',4'-dimethoxy flavone, Q27288547, 2-(3,4-Dimethoxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COcccccc6OC))))cocccO)ccc6c=O)c%10O))))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from Dillenia indica (elephant apple). 3',4'-Dimethylquercetin is found in beverages and fruits. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 517.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q28731 |
| Iupac Name | 2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxychromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated flavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHALJYZRPGYQSI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.667 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 2.487 |
| Synonyms | 2-(3,4-Dimethoxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one, 2-(3,4-Dimethoxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one, 9CI, 3',4'-Di-O-methylquercetin, 3',4'-Dimethoxyquercetin, 3',4'-Dimethylquercetin, 5,7-Dihydroxy-3',4'-dimethoxyflavonol, Dillenetin, Sec-butyl benzoate, 3'4'-O-Dimethylquercetin, 2-(3,4-Dimethoxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one, 9ci, 3',4'-dimethoxyquercetin, dillenetin |
| Substituent Name | 3-hydroxyflavone, 4p-methoxyflavonoid-skeleton, 3p-methoxyflavonoid-skeleton, Hydroxyflavonoid, Flavone, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 3-hydroxyflavonoid, Chromone, O-dimethoxybenzene, Dimethoxybenzene, 1-benzopyran, Benzopyran, Methoxybenzene, Resorcinol, Phenol ether, Anisole, Pyranone, Alkyl aryl ether, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Polyol, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Dillenetin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 330.29 |
| 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 | -3.5943437333333335 |
| Inchi | InChI=1S/C17H14O7/c1-22-11-4-3-8(5-12(11)23-2)17-16(21)15(20)14-10(19)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3 |
| Smiles | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Flavonols |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Arnica Montana (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Caesalpinia Sappan (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 5. Outgoing r'ship
FOUND_INto/from Dillenia Indica (Plant) Rel Props:Reference:ISBN:9788172363178 - 6. Outgoing r'ship
FOUND_INto/from Filicium Decipiens (Plant) Rel Props:Reference:ISBN:9770972795006 - 7. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Sigesbeckia Glabrescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Sigesbeckia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all