Summary

IMPPAT Phytochemical identifier: IMPHY009617

Phytochemical name: Assafoetidin

Synonymous chemical names:
assafoetidin

External chemical identifiers:
CID:131751454

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Chemical structure information

SMILES:
C/C(=C/COc1ccc2c(c1)oc(=O)cc2)/CCC1=C(C)CCC(C1(C)C)O

InChI:
InChI=1S/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,22,25H,5-6,10-11,14H2,1-4H3/b16-13-

InChIKey:
FDKWXRYTMNZMOF-SSZFMOIBSA-N

DeepSMILES:
C/C=C/COcccccc6)oc=O)cc6))))))))))))/CCC=CC)CCCC6C)C))O

Functional groups:
C/C=C(C)C, CC(C)=C(C)C, CO, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc(OCC=CCCC3=CCCCC3)cc2o1

Scaffold Graph/Node level:
OC1CCC2CCC(OCCCCCC3CCCCC3)CC2O1

Scaffold Graph level:
CC1CCC2CCC(CCCCCCC3CCCCC3)CC2C1

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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: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.911

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Chemical structure download