Summary

IMPPAT Phytochemical identifier: IMPHY000479

Phytochemical name: Momordicine II

Synonymous chemical names:
momordicine ii

Chemical structure information

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

InChI:
InChI=1S/C36H58O9/c1-19(2)14-21(44-32-30(43)29(42)28(41)26(17-37)45-32)15-20(3)22-10-11-35(7)31-25(39)16-24-23(8-9-27(40)33(24,4)5)36(31,18-38)13-12-34(22,35)6/h14,16,18,20-23,25-32,37,39-43H,8-13,15,17H2,1-7H3/t20-,21?,22-,23-,25+,26-,27+,28-,29+,30-,31+,32-,34-,35+,36-/m1/s1

InChIKey:
WCYLDCDQWJYEPO-RMDIKJGVSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3C(CCCOC4CCCCO4)CCC3C2C1

Scaffold Graph/Node level:
C1CCC(OCCCC2CCC3C2CCC2C4CCCCC4CCC32)OC1

Scaffold Graph level:
C1CCC(CCCCC2CCC3C2CCC2C4CCCCC4CCC32)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: 3.264

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Chemical structure download