Licuroside
PubChem CID: 6475724
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| Compound Synonyms | Licuroside, (E)-3-[4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one, SCHEMBL25212802, CHEBI:193222, VMMVZVPAYFZNBM-FPYGCLRLSA-N, LMPK12120023, AKOS037514704, (E)-3-[4-[3-[3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one, (E)-3-{4-[3-(3,4-Dihydroxy-4-hydroxymethyl-tetrahydro-furan-2-yloxy)-4,5-dihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy]-phenyl}-1-(2,4-dihydroxy-phenyl)-propenone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCC(CC2CCCCC2CC2CCCC2)CC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | OCCOCOcccccc6))/C=C/C=O)cccccc6O)))O)))))))))))))CCC6O))O))OCOCCC5O))O)CO |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Flavonoids |
| Description | Constituent of Glycyrrhiza uralensis (Chinese licorice). Neolicuroside is found in herbs and spices. |
| Scaffold Graph Node Level | OC(CCC1CCC(OC2OCCCC2OC2CCCO2)CC1)C1CCCCC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-[4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H30O13 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccc(OC2OCCCC2OC2CCCO2)cc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMMVZVPAYFZNBM-FPYGCLRLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4230769230769231 |
| Logs | -3.35 |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Logd | 0.433 |
| Synonyms | Isoliquiritin apioside, Licuraside, Neolicuroside, licuraside, licuroside |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)OC, c/C=C/C(c)=O, cO, cOC(C)OC |
| Compound Name | Licuroside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 550.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -2.9813729076923097 |
| Inchi | InChI=1S/C26H30O13/c27-10-19-20(32)21(33)22(39-25-23(34)26(35,11-28)12-36-25)24(38-19)37-15-5-1-13(2-6-15)3-8-17(30)16-7-4-14(29)9-18(16)31/h1-9,19-25,27-29,31-35H,10-12H2/b8-3+ |
| Smiles | C1C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)/C=C/C(=O)C4=C(C=C(C=C4)O)O)CO)O)O)O)(CO)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Flavonoid O-glycosides |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Sp (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all