Apigenin-7-o-glucuronide
PubChem CID: 12912214
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OC=O)[C@H]O[C@H]OcccO)ccc6)occc6=O)))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 746.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H18O11 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 |
| Inchi Key | JBFOLLJCGUCDQP-UNJWAJPSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | apigenin 7-o-glucuronide, apigenin-7-o-glucuronide |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, c=O, cO, cO[C@H](C)OC, coc |
| Compound Name | Apigenin-7-o-glucuronide |
| Exact Mass | 446.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.085 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 446.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21-/m0/s1 |
| Smiles | C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)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 Acanthus Ilicifolius (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Bacopa Monnieri (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Callicarpa Macrophylla (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788171360536; ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Cardiospermum Halicacabum (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042138 - 5. Outgoing r'ship
FOUND_INto/from Hygrophila Auriculata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788171360536; ISBN:9788172361792; ISBN:9788185042114 - 6. Outgoing r'ship
FOUND_INto/from Mansoa Alliacea (Plant) Rel Props:Reference:ISBN:9788185042114 - 7. Outgoing r'ship
FOUND_INto/from Ocimum Tenuiflorum (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375; ISBN:9788172362461; The Ayurvedic Pharmacopoeia of India Part-1 Volume-9 - 8. Outgoing r'ship
FOUND_INto/from Volkameria Inermis (Plant) Rel Props:Reference:ISBN:9788185042114