Allopatuletin
PubChem CID: 44259868
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| Compound Synonyms | Allopatuletin, 2-(3,4-dihydroxyphenyl)-3,6,7-trihydroxy-5-methoxychromen-4-one, 74517-74-1, CHEBI:196349, LMPK12112985, 3,6,7,3',4'-pentahydroxy-5-methoxyflavone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COccO)cO)ccc6c=O)cco6)cccccc6)O))O))))))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-3,6,7-trihydroxy-5-methoxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O8 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Inchi Key | AFVIGTXOPSJUAS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | allopatuletin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Allopatuletin |
| Exact Mass | 332.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.053 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 332.26 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H12O8/c1-23-16-11-10(5-9(19)12(16)20)24-15(14(22)13(11)21)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3 |
| Smiles | COC1=C(C(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
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