Meliternatin
PubChem CID: 386320
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| Compound Synonyms | Meliternatin, 6-(1,3-benzodioxol-5-yl)-7,9-dimethoxy-[1,3]dioxolo[4,5-g]chromen-8-one, 479-78-7, NSC678096, 3,5-dimethoxy-3',4',6,7-bismethylendioxyflavone, 6-(1,3-benzodioxol-5-yl)-7,9-dimethoxy-(1,3)dioxolo(4,5-g)chromen-8-one, CHEMBL465663, SCHEMBL9063713, LMPK12113025, 3,7,3',4'-bismethylenedioxyflavone, NSC-678096, NCI60_027967, 3,5-Dimethoxy-6,7,3',4'-bismethylenedioxyflavone, 3,5-Dimethoxy-3',4':6,7-bis(methylenedioxy)flavone, 6-(1,3-Benzodioxol-5-yl)-7,9-dimethoxy-8H-[1,3]dioxolo[4,5-g]chromen-8-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCC3CCCC3C2)CC2CC3CCCC3CC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COccOCOc5ccc9c=O)cco6)cccccc6)OCO5)))))))))OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC3OCOC3C2)OC2CC3OCOC3CC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 633.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(1,3-benzodioxol-5-yl)-7,9-dimethoxy-[1,3]dioxolo[4,5-g]chromen-8-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H14O8 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccc3c(c2)OCO3)oc2cc3c(cc12)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FMZYQDFWORSVBZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2105263157894736 |
| Logs | -5.056 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.111 |
| Synonyms | meliternatin |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cOC, coc |
| Compound Name | Meliternatin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 370.3 |
| 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 | -3.8758591185185196 |
| Inchi | InChI=1S/C19H14O8/c1-21-18-14-12(6-13-17(18)26-8-25-13)27-16(19(22-2)15(14)20)9-3-4-10-11(5-9)24-7-23-10/h3-6H,7-8H2,1-2H3 |
| Smiles | COC1=C2C(=CC3=C1OCO3)OC(=C(C2=O)OC)C4=CC5=C(C=C4)OCO5 |
| Nring | 5.0 |
| 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 Acca Sellowiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Melilotus Indicus (Plant) Rel Props:Reference:ISBN:9780387706375