Summary

IMPPAT Phytochemical identifier: IMPHY013544

Phytochemical name: 1alpha-O-Methylquassin

Synonymous chemical names:
1alpha-o-methylquassin

External chemical identifiers:
CID:85102744, ChEBI:175241

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Chemical structure information

SMILES:
COC1=CC(C)C2C(C1OC)(C)C1C(=O)C(=C(C3C1(C(C2)OC(=O)C3)C)C)OC

InChI:
InChI=1S/C23H32O6/c1-11-8-15(26-5)21(28-7)23(4)13(11)9-16-22(3)14(10-17(24)29-16)12(2)19(27-6)18(25)20(22)23/h8,11,13-14,16,20-21H,9-10H2,1-7H3

InChIKey:
YHEQIRIWAKHQFI-UHFFFAOYSA-N

DeepSMILES:
COC=CCC)CCC6OC)))C)CC=O)C=CCC6CC%10)OC=O)C6))))C)))C))OC

Functional groups:
CC=C(C)OC, COC, COC(C(C)=O)=C(C)C, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C=CC(=O)C3C4CC=CCC4CC(O1)C23

Scaffold Graph/Node level:
OC1CC2CCC(O)C3C4CCCCC4CC(O1)C23

Scaffold Graph level:
CC1CC2CCC(C)C3C4CCCCC4CC(C1)C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Quassinoids

NP-Likeness score: 2.607

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Chemical structure download