3,3',4-Tri-O-methylflavellagic acid
PubChem CID: 14412544
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| Compound Synonyms | 13756-49-5, 3,3',4-tri-O-methylflavellagic acid, 3,4,3'-Tri-O-methylflavellagic acid, [1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 1,7-dihydroxy-2,3,8-trimethoxy-, 5,13-dihydroxy-6,7,14-trimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione, 5,13-dihydroxy-6,7,14-trimethoxy-2,9-dioxatetracyclo(6.6.2.04,16.011,15)hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione, CHEMBL509184, DTXSID701292782, AKOS040763211, 3,3a(2),4-Tri-O-methylflavellagic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCC3C(C)CC4CCCC1C4C23 |
| Deep Smiles | COccOC))cO)ccc6oc=O)cc6coc%10=O)))ccc6)O))OC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1OC2CCCC3C(O)OC4CCCC1C4C23 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,13-dihydroxy-6,7,14-trimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H12O9 |
| Scaffold Graph Node Bond Level | O=c1oc2cccc3c(=O)oc4cccc1c4c23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BLICLJSLKJVPKA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1764705882352941 |
| Rotatable Bond Count | 3.0 |
| Synonyms | 3,3',4-tri-o-methylflavellagic acid, 3,3',4-tri-o-methylflavellagic-acid |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 3,3',4-Tri-O-methylflavellagic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.048 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 360.3 |
| 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 | -5.1849834153846155 |
| Inchi | InChI=1S/C17H12O9/c1-22-11-6(18)4-5-7-8-9(17(21)26-12(7)11)10(19)14(23-2)15(24-3)13(8)25-16(5)20/h4,18-19H,1-3H3 |
| Smiles | COC1=C(C=C2C3=C1OC(=O)C4=C3C(=C(C(=C4O)OC)OC)OC2=O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Anogeissus Latifolia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Lagerstroemia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Terminalia Paniculata (Plant) Rel Props:Reference:ISBN:9788185042053