Summary

IMPPAT Phytochemical identifier: IMPHY012008

Phytochemical name: momordicoside F2

Synonymous chemical names:
3-o-β-d-allopyranoside of 5,19-epoxy-5β-cucurbita-6,23-dien-3β, 25-diol(momordicoside f2), momordicoside f2

External chemical identifiers:
CID:44445567, ChEMBL:CHEMBL245260, ZINC:ZINC000049946930

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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(O)(C)C)C)C)[C@@H]([C@@H]([C@@H]1O)O)O

InChI:
InChI=1S/C36H58O8/c1-21(9-8-14-31(2,3)41)22-12-15-34(7)24-13-16-36-25(35(24,20-42-36)18-17-33(22,34)6)10-11-26(32(36,4)5)44-30-29(40)28(39)27(38)23(19-37)43-30/h8,13-14,16,21-30,37-41H,9-12,15,17-20H2,1-7H3/b14-8+/t21-,22-,23-,24+,25+,26+,27-,28-,29-,30+,33-,34+,35+,36-/m1/s1

InChIKey:
KJEYALWPYVKAPR-YBZIVOIYSA-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/CO)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: 3.312

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Chemical structure download