Eupalitin
PubChem CID: 5748611
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| Compound Synonyms | Eupalitin, 29536-41-2, 3',4',5'-trihydroxy-6,7-dimethoxyflavone, UNII-P5KF23690D, EUPALETIN, 3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one, 6,7-Dimethoxy-3,5,4'-trihydroxyflavone, P5KF23690D, DTXSID20183723, 4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-, 3,5,4'-trihydroxy-6,7-dimethoxyflavone, FLAVONE, 3,4',5-TRIHYDROXY-6,7-DIMETHOXY-, 3,5-Dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-chromen-4-one, Eupalitin, analytical standard, SCHEMBL1144456, DTXCID60106214, HY-N12499, LMPK12112870, AKOS040762731, FS-6825, CS-0926081, Q10859709 |
|---|---|
| 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 | COcccoccccccc6))O)))))cc=O)c6cc%10OC)))O))))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KWMAWXWUGIEVDG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.647 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.254 |
| Synonyms | eupalitin, eupalitin(3,5,4'-trihydroxy-6,7-dimethoxyflavone) |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Eupalitin |
| 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 |
| Lipinski Rule Of 5 | True |
| Esol | -3.594343733333334 |
| Inchi | InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)17(11)23-2)13(19)15(21)16(24-10)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3 |
| Smiles | COC1=C(C(=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)OC |
| 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 Capillaries (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Boerhavia Diffusa (Plant) Rel Props:Reference:The Ayurvedic Pharmacopoeia of India Part-1 Volume-9 - 5. Outgoing r'ship
FOUND_INto/from Eupatorium Hyssopifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788172361792 - 7. Outgoing r'ship
FOUND_INto/from Ocimum Tenuiflorum (Plant) Rel Props:Reference:ISBN:9770972795006 - 8. Outgoing r'ship
FOUND_INto/from Onosma Hispida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all