CID 74819335
PubChem CID: 74819335
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| Compound Synonyms | Glucoliquiritin apioside, CHEBI:191972, 2-[4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 284.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCC(CC3CCCCC3CC3CCCC3)CC2)CC2CC(CC3CCCCC3)CCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | OCCOCOcccccc6))CCC=O)ccO6)cccc6))OCOCCO))CCC6O))O))O))))))))))))))))))CCC6O))O))OCOCCC5O))O)CO |
| Heavy Atom Count | 50.0 |
| Classyfire Class | Flavonoids |
| Description | Constituent of Glycyrrhiza glabra (licorice). Neoliquiritin 4'-[apiosyl-(1->2)-glucoside] is found in tea and herbs and spices. |
| Scaffold Graph Node Level | OC1CC(C2CCC(OC3OCCCC3OC3CCCO3)CC2)OC2CC(OC3CCCCO3)CCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -2.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H40O18 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccc(OC3OCCCC3OC3CCCO3)cc2)Oc2cc(OC3CCCCO3)ccc21 |
| Inchi Key | JUYBMOHJXUXKDN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| State | Solid |
| Synonyms | 7,4'-Dihydroxyflavanone 7-glucoside-4'-apiosyl-(1->2)-glucoside, Glucoliquiritin apioside, Liquiritigenin 4'-[apiosyl-(1->2)-glucoside] 7-glucoside, Liquiritigenin 4'-O-[b-D-apiofuranosyl-(1->2)-b-D-glucopyranoside] 7-O-b-D-glucopyranoside, Liquiritigenin 7-glucoside-4'-apiosyl-(1->2)-glucoside, Liquiritin 2''-apioside 7-glucoside, Neoliquiritin 4'-[apiosyl-(1->2)-glucoside], glucoliquiritin apioside, liquiritin,gluco, apioside |
| Substituent Name | Flavonoid-7-o-glycoside, Flavanone, Fatty acyl glycoside of mono- or disaccharide, Fatty acyl glycoside, Flavan, Alkyl glycoside, O-glycosyl compound, Glycosyl compound, Disaccharide, Chromone, 1-benzopyran, Benzopyran, Chromane, Aryl alkyl ketone, Aryl ketone, Phenol ether, Alkyl aryl ether, Fatty acyl, Benzenoid, Oxane, Saccharide, Monocyclic benzene moiety, Tertiary alcohol, Oxolane, Secondary alcohol, Polyol, Ketone, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)OC, cC(C)=O, cOC, cOC(C)OC |
| Compound Name | CID 74819335 |
| Kingdom | Organic compounds |
| Exact Mass | 712.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 712.221 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 712.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H40O18/c33-9-20-22(37)24(39)26(41)29(48-20)46-15-5-6-16-17(36)8-18(47-19(16)7-15)13-1-3-14(4-2-13)45-30-27(25(40)23(38)21(10-34)49-30)50-31-28(42)32(43,11-35)12-44-31/h1-7,18,20-31,33-35,37-43H,8-12H2 |
| Smiles | C1C(OC2=C(C1=O)C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(CO6)(CO)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Flavonoid-7-O-glycosides |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/8069956