Summary

IMPPAT Phytochemical identifier: IMPHY006578

Phytochemical name: Momordicoside C

Synonymous chemical names:
momordicoside c

External chemical identifiers:
CID:71717037, ChEMBL:CHEMBL2335921, ChEBI:145191

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@@H]4C(=CC[C@@H]5[C@@]4(C)CC[C@]4([C@@]5(C)CC[C@@H]4[C@@H](CC(C(C(O)(C)C)O)O)C)C)C3(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C42H72O14/c1-20(17-24(44)35(51)39(4,5)52)21-13-14-42(8)27-11-9-22-23(40(27,6)15-16-41(21,42)7)10-12-28(38(22,2)3)56-37-34(50)32(48)30(46)26(55-37)19-53-36-33(49)31(47)29(45)25(18-43)54-36/h9,20-21,23-37,43-52H,10-19H2,1-8H3/t20-,21-,23-,24?,25-,26-,27-,28+,29-,30-,31+,32+,33-,34-,35?,36-,37+,40+,41-,42+/m1/s1

InChIKey:
MKORKSXRXHAVFX-GAKVBPSZSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CCCC(COC4CCCCO4)O3)CCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC(OCC2CCCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)O2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)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: Cucurbitane triterpenoids

NP-Likeness score: 2.722

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Chemical structure download