Apigenin 7-lactate
PubChem CID: 44257870
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| Compound Synonyms | Apigenin 7-lactate, LMPK12110429 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | O=CCO)C))OcccO)ccc6)occc6=O)))cccccc6))O |
| 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 | 550.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-hydroxypropanoate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H14O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Inchi Key | HATNSSGJRODWED-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | apigenin-7-lactate |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC(C)=O, coc |
| Compound Name | Apigenin 7-lactate |
| Exact Mass | 342.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 342.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H14O7/c1-9(19)18(23)24-12-6-13(21)17-14(22)8-15(25-16(17)7-12)10-2-4-11(20)5-3-10/h2-9,19-21H,1H3 |
| Smiles | CC(C(=O)OC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)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 Marrubium Vulgare (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279