Tomentin
PubChem CID: 148856
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| Compound Synonyms | 3,7-Dimethylquercetagetin, 3',4',5,6-Tetrahydroxy-3,7-dimethoxyflavone, 59171-23-2, CHEBI:27767, 5,6,3',4'-Tetrahydroxy-3,7-dimethoxyflavone, 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,7-dimethoxychromen-4-one, CHEMBL485677, DTXSID20207897, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,7-dimethoxy-, 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,7-dimethoxy-4H-chromen-4-one, C04581, SCHEMBL2928366, DTXCID70130388, BDBM50412278, LMPK12112991, Q27103316 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COcccoccccccc6)O))O)))))cc=O)c6cc%10O))O))))OC |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P15121, P07943 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,7-dimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O8 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WGWGXVOAFMLMJZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.694 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.867 |
| Synonyms | quercetagetin-3,7-dimethyl-ether |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Tomentin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 346.3 |
| 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 |
| Esol | -3.4470042000000003 |
| Inchi | InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)13(11)20)15(22)17(24-2)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3 |
| Smiles | COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)O |
| Nring | 3.0 |
| 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 Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lobelia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Parthenium Hysterophorus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279