Hypoletin 8-gentiobioside
PubChem CID: 13988633
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| Compound Synonyms | Hypoletin 8-gentiobioside, CHEBI:191743, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-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(CC3CCCC(CCC4CCCCC4)C3)CCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OCCOCOCCOCOccO)cccc6occc6=O)))cccccc6)O))O)))))))))O))))))CCC6O))O))O)))))))CCC6O))O))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from Althaea officinalis (marsh mallow). Hypoletin 8-gentiobioside is found in tea, herbs and spices, and root vegetables. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C(OC3CCCC(COC4CCCCO4)O3)CCCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -2.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O17 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c(OC3CCCC(COC4CCCCO4)O3)cccc12 |
| Inchi Key | AQHGCHUVXUMKOP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 8-Hydroxyluteolin 8-gentiobioside, Hecogenin, Hocogenin, Hypoletin 8-gentiobioside, hypoletin-8-gentiobioside |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)OC, c=O, cO, cOC(C)OC, coc |
| Compound Name | Hypoletin 8-gentiobioside |
| 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/c28-6-15-18(34)20(36)22(38)26(42-15)40-7-16-19(35)21(37)23(39)27(43-16)44-24-13(33)4-11(31)17-12(32)5-14(41-25(17)24)8-1-2-9(29)10(30)3-8/h1-5,15-16,18-23,26-31,33-39H,6-7H2 |
| Smiles | C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)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 Althaea Officinalis (Plant) Rel Props:Reference:ISBN:9788185042138