Summary

IMPPAT Phytochemical identifier: IMPHY003526

Phytochemical name: Nigakihemiacetal C

Synonymous chemical names:
nigakihemiacetal-c

External chemical identifiers:
CID:328260

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Chemical structure information

SMILES:
COC1=CC(C)C2C(C1=O)(C)C1C(O)C(O)C(C3C1(C(C2)OC(C3)O)C)C

InChI:
InChI=1S/C21H32O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9-12,14-18,22-24H,7-8H2,1-5H3

InChIKey:
XUBQJRDNLZNZRC-UHFFFAOYSA-N

DeepSMILES:
COC=CCC)CCC6=O))C)CCO)CO)CCC6CC%10)OCC6)O))))C)))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC2CC3OCCC4CCCC(C12)C43

Scaffold Graph/Node level:
OC1CCCC2CC3OCCC4CCCC(C12)C43

Scaffold Graph level:
CC1CCCC2CC3CCCC4CCCC(C12)C43

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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: 3.38

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Chemical structure download