Summary

IMPPAT Phytochemical identifier: IMPHY005731

Phytochemical name: Apioglycyrrhizin

Synonymous chemical names:
apioglycyrrhizin, glycyrrhizin,apio

External chemical identifiers:
CID:195343

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Chemical structure information

SMILES:
OCC1(O)COC(C1O)OC1C(OC(C(C1O)O)C(=O)O)OC1CCC2(C(C1(C)C)CCC1(C2C(=O)C=C2C1(C)CCC1(C2CC(C)(CC1)C(=O)O)C)C)C

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

InChIKey:
RETHOWGCGNZYSL-UHFFFAOYSA-N

DeepSMILES:
OCCO)COCC5O))OCCOCCC6O))O))C=O)O))))OCCCCCC6C)C))CCCC6C=O)C=CC6C)CCCC6CCC)CC6))C=O)O)))))C)))))))))C)))))C

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(OC4OCCCC4OC4CCCO4)CCC3C12

Scaffold Graph/Node level:
OC1CC2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCO4)CCC3C12

Scaffold Graph level:
CC1CC2C3CCCCC3CCC2C2CCC3CC(CC4CCCCC4CC4CCCC4)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: 2.959

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Chemical structure download