Summary

IMPPAT Phytochemical identifier: IMPHY005401

Phytochemical name: Uralsaponin B

Synonymous chemical names:
ural saponin b, uralsaponin b

External chemical identifiers:
CID:163744

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Chemical structure information

SMILES:
OC1C(OC(C(C1OC1OC(C(=O)O)C(C(C1O)O)O)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/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)55-35-27(48)28(26(47)30(58-35)33(51)52)56-34-25(46)23(44)24(45)29(57-34)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)

InChIKey:
KEIFOIQHFNUSQE-UHFFFAOYSA-N

DeepSMILES:
OCCOCCC6OCOCC=O)O))CCC6O))O))O)))))))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(OC4CC(OC5CCCCO5)CCO4)CCC3C12

Scaffold Graph/Node level:
OC1CC2C3CCCCC3CCC2C2CCC3CC(OC4CC(OC5CCCCO5)CCO4)CCC3C12

Scaffold Graph level:
CC1CC2C3CCCCC3CCC2C2CCC3CC(CC4CCCC(CC5CCCCC5)C4)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: 2.44

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Chemical structure download