Gomphrenol
PubChem CID: 9883305
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| Compound Synonyms | Gomphrenol, 7,9-dihydroxy-6-(4-hydroxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one, 7,9-dihydroxy-6-(4-hydroxyphenyl)-(1,3)dioxolo(4,5-g)chromen-8-one, SCHEMBL6412437, CHEBI:230112, LMPK12112878, 3,5,4'-trihydroxy-6,7-methylenedioxy flavone, 70610-25-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC3CCCC3CC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | Occcccc6))cocccOCOc5cc9c=O)c%13O))))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC3OCOC3CC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 523.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,9-dihydroxy-6-(4-hydroxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H10O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cc3c(cc12)OCO3 |
| Inchi Key | WBQNGHIOSSPSDW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | flavone,3,5,4'-trihydroxy-6,7-methylenedioxy, gomphrenol |
| Esol Class | Soluble |
| Functional Groups | c1cOCO1, c=O, cO, coc |
| Compound Name | Gomphrenol |
| Exact Mass | 314.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.043 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 314.25 |
| 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 |
| Inchi | InChI=1S/C16H10O7/c17-8-3-1-7(2-4-8)15-14(20)12(18)11-9(23-15)5-10-16(13(11)19)22-6-21-10/h1-5,17,19-20H,6H2 |
| Smiles | C1OC2=C(O1)C(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O |
| 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 Gomphrena Globosa (Plant) Rel Props:Reference:ISBN:9788185042084