5,7-Dihydroxy-2-(4-hydroxyphenyl)-6,8-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one
PubChem CID: 14162691
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| Compound Synonyms | QDA45653, 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 286.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C(CC3CCCCC3)CC(CC3CCCCC3)CC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OCCOCOccO)cOCOCCO))CCC6O))O))O))))))ccc6occc6=O)))cccccc6))O)))))))))O))))))CCC6O))O))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Flavonoids |
| Description | Constituent of lemon (Citrus limon) peel and sugar cane syrup. Vicinin 2 is found in citrus. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C(OC3CCCCO3)CC(OC3CCCCO3)CC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O17 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c(OC3CCCCO3)cc(OC3CCCCO3)cc12 |
| Inchi Key | CSNXTSWTBUEIJB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | Vicinin 2, vecinin |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC(C)OC, coc |
| Compound Name | 5,7-Dihydroxy-2-(4-hydroxyphenyl)-6,8-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one |
| Kingdom | Organic compounds |
| Exact Mass | 626.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.148 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 626.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H30O17/c28-6-12-15(32)18(35)20(37)26(41-12)43-24-17(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-23(14)25(22(24)39)44-27-21(38)19(36)16(33)13(7-29)42-27/h1-5,12-13,15-16,18-21,26-30,32-39H,6-7H2 |
| Smiles | C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Flavonoid-8-O-glycosides |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Sowa (Plant) Rel Props:Reference:ISBN:9788171360536