Summary

IMPPAT Phytochemical identifier: IMPHY005885

Phytochemical name: Momordicoside K

Synonymous chemical names:
7-o-β-d-glucopyranoside of 3β, 7β-dihydroxy-25-methoxy-cucurbita-5,23-dien-19-al (momordicoside k), momordicoside k

External chemical identifiers:
CID:57330180, ChEMBL:CHEMBL4532561, ChEBI:176276, ZINC:ZINC000255218194, MolPort-039-338-780

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2C=C3[C@H]([C@]4([C@@H]2[C@]2(C)CC[C@@H]([C@@]2(C)CC4)[C@@H](C/C=C/C(OC)(C)C)C)C=O)CC[C@@H](C3(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C37H60O9/c1-21(10-9-14-33(2,3)44-8)22-13-15-36(7)31-25(45-32-30(43)29(42)28(41)26(19-38)46-32)18-24-23(11-12-27(40)34(24,4)5)37(31,20-39)17-16-35(22,36)6/h9,14,18,20-23,25-32,38,40-43H,10-13,15-17,19H2,1-8H3/b14-9+/t21-,22-,23-,25+,26-,27+,28-,29+,30-,31+,32-,35-,36+,37-/m1/s1

InChIKey:
HPSVQEWDZSDXRG-ZMMZJDKESA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]C=C[C@H][C@][C@@H]6[C@]C)CC[C@@H][C@@]5C)CC9)))[C@@H]C/C=C/COC))C)C)))))C)))))))C=O)))CC[C@@H]C6C)C))O)))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3CCCC3C2C1OC1CCCCO1

Scaffold Graph/Node level:
C1CCC(OC2CC3CCCCC3C3CCC4CCCC4C23)OC1

Scaffold Graph level:
C1CCC(CC2CC3CCCCC3C3CCC4CCCC4C23)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: Cucurbitacins

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cucurbitane triterpenoids

NP-Likeness score: 3.338

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Chemical structure download