Scutellarein 5-beta-D-glucuronoside
PubChem CID: 5491801
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Scutellarein 5-beta-D-glucuronoside, 27740-02-9, DTXSID70182089, Glucopyranosiduronic acid, 6,7-dihydroxy-2-(p-hydroxyphenyl)-4-oxo-4H-1-benzopyran-5-yl, beta-D-, DTXCID30104580 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OC=O)[C@H]O[C@@H]OccO)cO)ccc6c=O)cco6)cccccc6))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,4S,5R,6S)-6-[6,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H18O12 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cccc(OC3CCCCO3)c12 |
| Inchi Key | UHZMYIODMYOCOG-BHWDSYMASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | scutellarein-5beta-d-glucuronoside |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Scutellarein 5-beta-D-glucuronoside |
| Exact Mass | 462.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.08 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 462.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)11-5-9(23)13-12(31-11)6-10(24)14(25)18(13)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-6,15-17,19,21-22,24-28H,(H,29,30)/t15-,16-,17+,19-,21+/m0/s1 |
| Smiles | C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)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 Cyanus Depressus (Plant) Rel Props:Reference:ISBN:9788185042084