Summary

IMPPAT Phytochemical identifier: IMPHY005662

Phytochemical name: Songarosaponin A

Synonymous chemical names:
songarosaponin a

External chemical identifiers:
CID:197452

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Chemical structure information

SMILES:
OCC1OC(OC2C(OC(C(C2OC2OC(CO)C(C(C2O)O)OC2OC(C)C(C(C2O)O)O)O)C)OC2CCC3(C(C2(C)CO)CCC2(C3C=CC3=C4CC(C)(C)CCC4(CCC23C)CO)C)C)C(C(C1O)O)O

InChI:
InChI=1S/C54H88O21/c1-24-33(59)36(62)39(65)45(68-24)73-42-29(21-56)71-47(41(67)38(42)64)74-43-34(60)25(2)69-48(44(43)75-46-40(66)37(63)35(61)28(20-55)70-46)72-32-12-13-50(5)30(51(32,6)22-57)11-14-53(8)31(50)10-9-26-27-19-49(3,4)15-17-54(27,23-58)18-16-52(26,53)7/h9-10,24-25,28-48,55-67H,11-23H2,1-8H3

InChIKey:
QUZUQSXPOSEUDF-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCOCCC6OCOCCO))CCC6O))O))OCOCC)CCC6O))O))O))))))))))))O))C)))OCCCCCC6C)CO)))CCCC6C=CC=CCCC)C)CCC6CCC%14%10C))))CO))))))))))))C)))))C)))))))))CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C3CCC(OC4OCCC(OC5CCC(OC6CCCCO6)CO5)C4OC4CCCCO4)CC3CCC2C2CCC3CCCCC3=C12

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CCCCC7CCC56)C4)C3OC3CCCCO3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCCC(CC4CCC5C(CCC6C5CCC5C7CCCCC7CCC56)C4)C3CC3CCCCC3)CC2)CC1

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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: 2.087

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Chemical structure download