Liquorice
PubChem CID: 3495
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| Compound Synonyms | Liquorice, Glycyrrizin, 1405-86-3, Glycyrrhizinic acid, Glycyrrhizinate, NSC167409, Glycyram, 6-((6-carboxy-2-((11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-4,5-dihydroxytetrahydro-2h-pyran-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2h-pyran-2-carboxylic acid, 29-Hydroxy-11,29-dioxoolean-12-en-3-yl 2-O-hexopyranuronosylhexopyranosiduronic acid, Glycrrhizin, Glycyrrhitin, Dermacrin, MFCD00065194, NSC234419, Glycyrrhizin, JAN, .alpha.-D-Glucopyranosiduronic acid,20.beta.)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-.beta.-D-glucopyranuronosyl-, CHEMBL3188637, SCHEMBL21424347, DTXSID50859641, IDA89644, TEA44185, SY017548, DB-042522, CS-0291800, EN300-717923, Glycyrrhetic acid 3-O-[b-D-glucuronopyranosyl-(1->2)-a-D-glucuronopyranoside], 1970133-70-0, 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxyoxane-2-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 267.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 58.0 |
| Description | Isolated from Glycyrrhiza glabra (liquorice). Nutriceutical with anticancer props. Glycyrrhizic acid is a triterpenoid saponin glycoside of glycyrrhetinic acid. It is the main sweet-tasting compound from liquorice root. It is 30–50 times as sweet as sucrose. Glycyrrhizin is found in herbs and spices and root vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1730.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Xlogp | 3.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene glycosides |
| Molecular Formula | C42H62O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPLVUJXQOOQHMX-UHFFFAOYSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.315 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Logd | 2.484 |
| Synonyms | Beta-glycyrrhizin, Dermacrin, Glycyram, Glycyron, Glycyrrhetic acid 3-O-[b-D-glucuronopyranosyl-(1->2)-a-D-glucuronopyranoside], Glycyrrhitin, Glycyrrhizin, Glycyrrhizin, JAN, Glycyrrhizinate, Glycyrrhizinic acid, Glycyrrizin, beta-Glycyrrhizin, Glycyrrhizin, jan, Glycyrrhizate, zinc, Acid, glycyrrhizinic, Dipotassium glycyrrhizinate, Glycyrrhizinate, diammonium, Glycyrrhizinate, dipotassium, Zinc glycyrrhizate, Acid, glycyrrhizic, Glycyrrhizic acid, Diammonium glycyrrhizinate, 6-({6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate |
| Compound Name | Liquorice |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 822.404 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 822.404 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 822.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -6.244240400000006 |
| Inchi | InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54) |
| Smiles | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Triterpene saponins |
- 1. Outgoing r'ship
FOUND_INto/from Euodia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euodia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euodia Ruticarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Rheum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients