Summary

IMPPAT Phytochemical identifier: IMPHY002172

Phytochemical name: Momordicine I

Synonymous chemical names:
momordicine, momordicine i, momordicines i

External chemical identifiers:
CID:101293615, MolPort-039-338-961

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Chemical structure information

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

InChI:
InChI=1S/C30H48O4/c1-18(2)14-20(32)15-19(3)21-10-11-29(7)26-24(33)16-23-22(8-9-25(34)27(23,4)5)30(26,17-31)13-12-28(21,29)6/h14,16-17,19-22,24-26,32-34H,8-13,15H2,1-7H3/t19-,20?,21-,22-,24+,25+,26+,28-,29+,30-/m1/s1

InChIKey:
QBXNBPFTVLJTMK-KIAXAHKRSA-N

DeepSMILES:
O=C[C@@]CC[C@][C@@][C@@H]6[C@H]C=C[C@H]%10CC[C@@H]C6C)C))O)))))))O)))C)CC[C@@H]5[C@@H]CCC=CC)C)))O)))C))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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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: Cucurbitacins

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cucurbitane triterpenoids

NP-Likeness score: 3.572

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Chemical structure download