Mikanin
PubChem CID: 15560536
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| Compound Synonyms | Mikanin, 4324-53-2, 3,5-dihydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one, 6-Hydroxy-6,7,4'-trimethylkaempferol, 3,5-Dihydroxy-4',6,7-trimethoxyflavone, CHEMBL554063, SCHEMBL26114621, EAA32453, LMPK12112876, AKOS040762729 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COcccccc6))cocccOC))ccc6c=O)c%10O))))O))OC |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dihydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SGCYGSKAUSOJND-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.957 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.496 |
| Synonyms | mikanin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Mikanin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 344.3 |
| 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 | -3.7971778 |
| Inchi | InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)17-16(21)14(19)13-11(25-17)8-12(23-2)18(24-3)15(13)20/h4-8,20-21H,1-3H3 |
| Smiles | COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)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 |
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FOUND_INto/from Garcinia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Mikania Cordata (Plant) Rel Props:Reference:ISBN:9788185042053 - 6. Outgoing r'ship
FOUND_INto/from Mikania Scandens (Plant) Rel Props:Reference:ISBN:9788185042053 - 7. Outgoing r'ship
FOUND_INto/from Psychotria Calocarpa (Plant) Rel Props:Source_db:npass_chem_all