Summary

IMPPAT Phytochemical identifier: IMPHY002495

Phytochemical name: Curculigosaponin B

Synonymous chemical names:
curculigo saponin b, curculigosaponin b

External chemical identifiers:
CID:101618895

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Chemical structure information

SMILES:
CC(C(=O)CC[C@H]([C@H]1[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)C[C@@]2([C@]1(C)C[C@@H](O)[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C

InChI:
InChI=1S/C35H58O8/c1-18(2)20(36)9-8-19(3)27-22(43-30-29(41)28(40)21(37)16-42-30)14-32(6)24-11-10-23-31(4,5)25(38)12-13-34(23)17-35(24,34)26(39)15-33(27,32)7/h18-19,21-30,37-41H,8-17H2,1-7H3/t19-,21+,22+,23+,24+,25+,26-,27+,28+,29-,30+,32+,33-,34-,35+/m1/s1

InChIKey:
DMOJARJGPBYTOF-UONXQXKBSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CC3CCC45CC46CCCCC6CCC5C3C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CC3CCC45CC46CCCCC6CCC5C3C2)OC1

Scaffold Graph level:
C1CCC(CC2CC3CCC45CC46CCCCC6CCC5C3C2)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: 2.782

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Chemical structure download