Flaccidine
PubChem CID: 44260021
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| Compound Synonyms | Flaccidine, [2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-yl] (Z)-2-methylbut-2-enoate, (2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-yl) (Z)-2-methylbut-2-enoate, CHEBI:187266, LMPK12113222, 137832-26-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | C/C=CC=O)Occoccc6=O))cO)ccc6OC)))O)))))))cccccc6)OC)))OC))))))))))/C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-yl] (Z)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H22O9 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Inchi Key | NSTVGBOIHUUJLX-WDZFZDKYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | flaccidine |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, cOC(=O)/C(C)=CC, coc |
| Compound Name | Flaccidine |
| Exact Mass | 442.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 442.4 |
| Gi Absorption | True |
| 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/C23H22O9/c1-6-11(2)23(27)32-22-18(26)17-13(24)10-14(25)20(30-5)21(17)31-19(22)12-7-8-15(28-3)16(9-12)29-4/h6-10,24-25H,1-5H3/b11-6- |
| Smiles | C/C=C(/C)\C(=O)OC1=C(OC2=C(C1=O)C(=CC(=C2OC)O)O)C3=CC(=C(C=C3)OC)OC |
| 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 Persicaria Hydropiper (Plant) Rel Props:Reference:ISBN:9788185042145