Summary

IMPPAT Phytochemical identifier: IMPHY015847

Phytochemical name: Momordicin-28

Synonymous chemical names:
momordicin

External chemical identifiers:
CID:57518366, SureChEMBL:SCHEMBL21264219

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Chemical structure information

SMILES:
COC[C@@]12CC[C@H]([C@@H]([C@H]2[C@@]2([C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1C=C2)(C)CCC(=O)C3(C)C)O)C)C

InChI:
InChI=1S/C31H50O3/c1-20-9-15-30(19-34-8)18-17-29(7)28(6)14-10-22-26(3,4)24(32)12-13-27(22,5)23(28)11-16-31(29,33)25(30)21(20)2/h11,16,20-23,25,33H,9-10,12-15,17-19H2,1-8H3/t20-,21+,22+,23-,25-,27+,28-,29+,30-,31+/m1/s1

InChIKey:
SQYPHCMLIZHTPW-LWIDLGQCSA-N

DeepSMILES:
COC[C@]CC[C@H][C@@H][C@H]6[C@@][C@]CC%10))C)[C@]C)CC[C@@H][C@][C@H]6C=C%10)))C)CCC=O)C6C)C)))))))))))O)))C))C

Functional groups:
CC(C)=O, CC=CC, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C2C=CC2C4CCCCC4CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Bauerane triterpenoids, Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.197

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Chemical structure download