Summary

IMPPAT Phytochemical identifier: IMPHY011638

Phytochemical name: momordicoside F1

Synonymous chemical names:
corresponding 3-o-β-d-glucopyranoside (momordicoside f1), momordicoside f1

External chemical identifiers:
CID:44445566, ChEMBL:CHEMBL255024, ZINC:ZINC000049949705, MolPort-039-338-779

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@@H]3[C@@]4(C2(C)C)C=C[C@@H]2[C@@]3(CO4)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H](C/C=C/C(OC)(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C37H60O8/c1-22(10-9-15-32(2,3)42-8)23-13-16-35(7)25-14-17-37-26(36(25,21-43-37)19-18-34(23,35)6)11-12-27(33(37,4)5)45-31-30(41)29(40)28(39)24(20-38)44-31/h9,14-15,17,22-31,38-41H,10-13,16,18-21H2,1-8H3/b15-9+/t22-,23-,24-,25+,26+,27+,28-,29+,30-,31+,34-,35+,36+,37-/m1/s1

InChIKey:
MQGABSJZVJOSCX-IYZDVQGMSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@@H][C@@]C6C)C))C=C[C@@H][C@@]6CO7))CC[C@][C@@]6C)CC[C@@H]5[C@@H]C/C=C/COC))C)C)))))C))))))C))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23CC(OC4CCCCO4)CCC2C2(CCC4CCCC4C12)CO3

Scaffold Graph/Node level:
C1CCC(OC2CCC3C4(CCC5C6CCCC6CCC53CO4)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC3C4(CCC5C6CCCC6CCC53CC4)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: 3.311

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Chemical structure download