Apigenin 7-(2''-glucuronosyllactate)
PubChem CID: 44257834
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| Compound Synonyms | Apigenin 7-(2''-glucuronosyllactate), CHEBI:185747, LMPK12110378, 3,4,5-trihydroxy-6-[1-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-oxopropan-2-yl]oxyoxane-2-carboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 210.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC2C(C)CC(C3CCCCC3)CC2C1 |
| Np Classifier Class | Flavones |
| Deep Smiles | O=CCOCOCC=O)O))CCC6O))O))O))))))C))OcccO)ccc6)occc6=O)))cccccc6))O |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC(COC1CCCCO1)OC1CCC2C(O)CC(C3CCCCC3)OC2C1 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 897.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4,5-trihydroxy-6-[1-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-oxopropan-2-yl]oxyoxane-2-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H22O13 |
| Scaffold Graph Node Bond Level | O=C(COC1CCCCO1)Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1 |
| Inchi Key | RIEOGMJFSBPALR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | apigenin-7-(2-glucuronosyl-lactate) |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, COC(C)OC, c=O, cO, cOC(C)=O, coc |
| Compound Name | Apigenin 7-(2''-glucuronosyllactate) |
| Exact Mass | 518.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.106 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 518.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C24H22O13/c1-9(34-24-20(30)18(28)19(29)21(37-24)22(31)32)23(33)35-12-6-13(26)17-14(27)8-15(36-16(17)7-12)10-2-4-11(25)5-3-10/h2-9,18-21,24-26,28-30H,1H3,(H,31,32) |
| Smiles | CC(C(=O)OC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)C(=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
FOUND_INto/from Marrubium Vulgare (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279