Summary

IMPPAT Phytochemical identifier: IMPHY002497

Phytochemical name: Curculigosaponin D

Synonymous chemical names:
curculigosaponin d

External chemical identifiers:
CID:101618897

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

InChI:
InChI=1S/C42H70O14/c1-19(2)21(45)9-8-20(3)29-22(46)14-39(6)26-11-10-25-38(4,5)28(12-13-41(25)18-42(26,41)27(47)15-40(29,39)7)55-37-35(33(51)31(49)24(17-44)54-37)56-36-34(52)32(50)30(48)23(16-43)53-36/h19-20,22-37,43-44,46-52H,8-18H2,1-7H3/t20-,22+,23-,24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,39+,40-,41-,42+/m1/s1

InChIKey:
GCXIZQFNXDSDHA-DRDDBMITSA-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))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))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(OC2CCCOC2OC2CCC34CC35CCC3CCCC3C5CCC4C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2OC2CCC34CC35CCC3CCCC3C5CCC4C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CCC34CC35CCC3CCCC3C5CCC4C2)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: 2.571

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Chemical structure download