Licoagroside B
PubChem CID: 22297602
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| Compound Synonyms | Licoagroside B, 3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methoxy]pentanoic acid, tachiogroside B, CHEBI:142266, 325144-72-7, AKOS040739445, Licoagroside B, >=95% (LC/MS-UV), NCGC00384576-01, Maltol 3-O-[6-O-(3-hydroxy-3-methylglutaroyl)]-beta-D-glucopyranoside, 2-methyl-4-oxo-4H-pyran-3-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-beta-D-glucopyranoside, 3-HYDROXY-3-METHYL-5-OXO-5-{[(2R,3S,4S,5R,6S)-3,4,5-TRIHYDROXY-6-[(2-METHYL-4-OXOPYRAN-3-YL)OXY]OXAN-2-YL]METHOXY}PENTANOIC ACID, NCGC00384576-01_C18H24O12_2-Methyl-4-oxo-4H-pyran-3-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-beta-D-glucopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 189.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC1CC1CCCCC1 |
| Deep Smiles | OC=O)CCCC=O)OC[C@H]O[C@@H]OccC)occc6=O))))))))[C@@H][C@H][C@@H]6O))O))O)))))))))O)C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Saccharolipids |
| Scaffold Graph Node Level | OC1CCOCC1OC1CCCCO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methoxy]pentanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H24O12 |
| Scaffold Graph Node Bond Level | O=c1ccocc1OC1CCCCO1 |
| Inchi Key | WCVUIHQUPRXYKT-RGCIIANRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | licoagroside b |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CO, COC(C)=O, c=O, cO[C@@H](C)OC, coc |
| Compound Name | Licoagroside B |
| Exact Mass | 432.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 432.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H24O12/c1-8-16(9(19)3-4-27-8)30-17-15(25)14(24)13(23)10(29-17)7-28-12(22)6-18(2,26)5-11(20)21/h3-4,10,13-15,17,23-26H,5-7H2,1-2H3,(H,20,21)/t10-,13-,14+,15-,17+,18?/m1/s1 |
| Smiles | CC1=C(C(=O)C=CO1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CC(C)(CC(=O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11140606