Summary

IMPPAT Phytochemical identifier: IMPHY008284

Phytochemical name: Hederasaponine C [French]

Synonymous chemical names:
hederasaponin c

External chemical identifiers:
CID:3037108

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Chemical structure information

SMILES:
OCC1(C)C(OCC(CC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(CC(CC(CC(CC(O)C)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)[O-])O)O)CCC2(C1CCC1(C2CC=C2C1(C)CCC1(C2CC(CC1)(C)C)C(=O)O)C)C

InChI:
InChI=1S/C59H105O26/c1-26(61)18-27(62)19-28(63)20-29(64)21-33(66)38(68)40(70)42(72)44(74)46(76)48(78)50(80)52(82)51(81)49(79)47(77)45(75)43(73)41(71)39(69)34(67)22-30(65)24-85-37-11-12-55(4)35(56(37,5)25-60)10-13-58(7)36(55)9-8-31-32-23-54(2,3)14-16-59(32,53(83)84)17-15-57(31,58)6/h8,26-30,32-52,60-68,70-82H,9-25H2,1-7H3,(H,83,84)/q-1

InChIKey:
IFJAJFCNDQNDIM-UHFFFAOYSA-N

DeepSMILES:
OCCC)COCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)C)))O)))O)))O)))O))O))O))O))O))O))O))O))O))O))O))O))O))O))O))[O-]))O)))O))))CCCC6CCCC6CC=CC6C)CCCC6CCCC6))C)C))))C=O)O))))))))))C)))))C

Functional groups:
CC(=O)O, CC=C(C)C, CO, COC, C[O-]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Linear polyketides

NP Classifier Class: Open-chain polyketides

NP-Likeness score: 1.548

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Chemical structure download