Cannflavin A
PubChem CID: 10071695
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| Compound Synonyms | Cannflavin A, Cannaflavin A, 76735-57-4, Canniflavone 2, GP8SR738HV, UNII-GP8SR738HV, 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one, CHEMBL4098732, 4H-1-Benzopyran-4-one, 6-((2E)-3,7-dimethyl-2,6-octadien-1-yl)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-, 6-((2E)-3,7-Dimethyl-2,6-octadien-1-yl)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one, CannflavinA, 4H-1-Benzopyran-4-one, 6-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-, SCHEMBL12954625, CHEBI:185375, DTXSID901336952, BDBM50251241, LMPK12110794, HY-W748591, DA-71899, FC171893, CS-0793392 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccccc6O))))ccc=O)cco6)cccc6O))C/C=C/CCC=CC)C)))))C)))))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H28O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Inchi Key | MWGFICMOCSIQMV-LZYBPNLTSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | cannflavin a |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, c=O, cO, cOC, coc |
| Compound Name | Cannflavin A |
| Exact Mass | 436.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 436.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H28O6/c1-15(2)6-5-7-16(3)8-10-18-20(28)13-24-25(26(18)30)21(29)14-22(32-24)17-9-11-19(27)23(12-17)31-4/h6,8-9,11-14,27-28,30H,5,7,10H2,1-4H3/b16-8+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)OC)O)/C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Reference:ISBN:9788185042114; ISBN:9788185042138