Caryatin
PubChem CID: 5489501
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| Compound Synonyms | Caryatin, 1486-66-4, 3,5-Di-O-methylquercetin, 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxychromen-4-one, 3,5-DIMETHOXY-7,3',4'-TRIHYDROXYFLAVONE, 2-(3,4-Dihydroxyphenyl)-7-hydroxy-3,5-dimethoxy-4H-1-benzopyran-4-one, 7,3',4'-Trihydroxy-3,5-dimethoxyflavone, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxy-, 3,5-O-dimethylquercetin, AT4UXB9ZR8, Di-O-Methylquercetin, 3,5-, CHEMBL2043331, SCHEMBL11149169, DTXSID60164031, CHEBI:174457, 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxy-4H-chromen-4-one, HY-N10602, LMPK12112730, AKOS040763288, Caryatin, Quercetin 3,5-dimethyl ether, FT65330, DA-69881, CS-0616921, G90547, 2-(3,4-Dihydroxyphenyl)-7-hydroxy-3,5-dimethoxy-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 | COccoccc6=O))cOC))ccc6)O)))))))cccccc6)O))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from pecan nuts Carya pecan. 3,5-Dimethylquercetin is found in pecan nut and nuts. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| 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-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.3 |
| 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 | AOFQCVDYMNHCKD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.643 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 2.547 |
| Synonyms | 2-(3,4-Dihydroxyphenyl)-7-hydroxy-3,5-dimethoxy-4H-1-benzopyran-4-one, 2-(3,4-Dihydroxyphenyl)-7-hydroxy-3,5-dimethoxy-4H-1-benzopyran-4-one, 9CI, 3,5-Di-O-Methylquercetin, 3,5-Dimethylquercetin, Caryatin, 35-O-Dimethylquercetin, 2-(3,4-Dihydroxyphenyl)-7-hydroxy-3,5-dimethoxy-4H-1-benzopyran-4-one, 9ci, 3,5-Di-O-methylquercetin, caryatin |
| Substituent Name | 5-methoxyflavonoid-skeleton, 3-methoxyflavonoid-skeleton, Hydroxyflavonoid, Flavone, 7-hydroxyflavonoid, 4'-hydroxyflavonoid, 3'-hydroxyflavonoid, Chromone, 1-benzopyran, Methoxyphenol, Benzopyran, 1,2-diphenol, Anisole, Pyranone, Phenol, Alkyl aryl ether, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous ester, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Caryatin |
| 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 | -3.247843733333333 |
| Inchi | InChI=1S/C17H14O7/c1-22-12-6-9(18)7-13-14(12)15(21)17(23-2)16(24-13)8-3-4-10(19)11(20)5-8/h3-7,18-20H,1-2H3 |
| Smiles | COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 5-O-methylated flavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Mucronata (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Fagopyrum Dibotrys (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all