Summary

IMPPAT Phytochemical identifier: IMPHY005730

Phytochemical name: 6-[(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]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

Synonymous chemical names:
araboglycyrrhizin, glycyrrhizin,arabo

External chemical identifiers:
CID:195342

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Chemical structure information

SMILES:
O=C1C=C2C3CC(C)(CCC3(C)CCC2(C2(C1C1(C)CCC(C(C1CC2)(C)C)OC1OC(C(=O)O)C(C(C1OC1OCC(C(C1O)O)O)O)O)C)C)C(=O)O

InChI:
InChI=1S/C41H62O14/c1-36(2)23-8-11-41(7)31(21(42)16-19-20-17-38(4,35(50)51)13-12-37(20,3)14-15-40(19,41)6)39(23,5)10-9-24(36)53-34-30(27(46)26(45)29(54-34)32(48)49)55-33-28(47)25(44)22(43)18-52-33/h16,20,22-31,33-34,43-47H,8-15,17-18H2,1-7H3,(H,48,49)(H,50,51)

InChIKey:
DTMJARJUCFBMFR-UHFFFAOYSA-N

DeepSMILES:
O=CC=CCCCC)CCC6C)CCC%10CC%14CC)CCCCC6CC%10)))C)C))OCOCC=O)O))CCC6OCOCCCC6O))O))O)))))))O))O)))))))))))C))C)))))))C=O)O

Functional groups:
CC(=O)C=C(C)C, CC(=O)O, CO, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C12

Scaffold Graph/Node level:
OC1CC2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C12

Scaffold Graph level:
CC1CC2C3CCCCC3CCC2C2CCC3CC(CC4CCCCC4CC4CCCCC4)CCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.794

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Chemical structure download