Summary

IMPPAT Phytochemical identifier: IMPHY002496

Phytochemical name: Curculigosaponin C

Synonymous chemical names:
curculigo saponin c, curculigosaponin c

External chemical identifiers:
CID:101618896

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@H]2[C@@]4(C3)[C@H](O)C[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H](CCC(=O)C(C)C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C41H68O13/c1-19(2)21(43)9-8-20(3)29-23(52-35-33(49)30(46)22(44)17-51-35)14-38(6)26-11-10-25-37(4,5)28(54-36-34(50)32(48)31(47)24(16-42)53-36)12-13-40(25)18-41(26,40)27(45)15-39(29,38)7/h19-20,22-36,42,44-50H,8-18H2,1-7H3/t20-,22+,23+,24-,25+,26+,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,38+,39-,40-,41+/m1/s1

InChIKey:
LIYVVIWBARRHGR-WRBTVZINSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@@][C@H]C6C)C))CC[C@@H][C@@]6C7)[C@H]O)C[C@][C@@]6C)C[C@@H][C@@H]5[C@@H]CCC=O)CC)C)))))C)))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))))C))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(C)=O, CO, CO[C@@H](C)OC, CO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CC3CCC45CC46CCC(OC4CCCCO4)CC6CCC5C3C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CC3CCC45CC46CCC(OC4CCCCO4)CC6CCC5C3C2)OC1

Scaffold Graph level:
C1CCC(CC2CC3CCC45CC46CCC(CC4CCCCC4)CC6CCC5C3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids

NP-Likeness score: 2.654

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Chemical structure download