Summary

IMPPAT Phytochemical identifier: IMPHY002499

Phytochemical name: Curculigosaponin F

Synonymous chemical names:
curculigo saponin f, curculigosaponin f

External chemical identifiers:
CID:101618899

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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)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O

InChI:
InChI=1S/C48H80O19/c1-20(2)22(52)9-8-21(3)31-23(53)14-45(6)28-11-10-27-44(4,5)30(12-13-47(27)19-48(28,47)29(54)15-46(31,45)7)65-42-38(61)39(34(57)26(18-51)63-42)66-43-40(36(59)33(56)25(17-50)64-43)67-41-37(60)35(58)32(55)24(16-49)62-41/h20-21,23-43,49-51,53-61H,8-19H2,1-7H3/t21-,23+,24-,25-,26-,27+,28+,29-,30+,31+,32-,33-,34-,35+,36+,37-,38-,39+,40-,41+,42+,43+,45+,46-,47-,48+/m1/s1

InChIKey:
DXZISVXHJJAYRW-QXJINWSLSA-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))))))))))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O)))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCCOC2OC2CCOC(OC3CCC45CC46CCC4CCCC4C6CCC5C3)C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2OC2CCOC(OC3CCC45CC46CCC4CCCC4C6CCC5C3)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CCCC(CC3CCC45CC46CCC4CCCC4C6CCC5C3)C2)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: 2.223

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Chemical structure download