Summary

IMPPAT Phytochemical identifier: IMPHY004483

Phytochemical name: Millefin

Synonymous chemical names:
millefin

External chemical identifiers:
CID:5319830, ChEBI:175476

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Chemical structure information

SMILES:
CC(=O)OC1C/C=C(C)/CC(C2C(/C=C/1C)OC(=O)C2C)OC(=O)C

InChI:
InChI=1S/C19H26O6/c1-10-6-7-15(23-13(4)20)11(2)9-17-18(12(3)19(22)25-17)16(8-10)24-14(5)21/h6,9,12,15-18H,7-8H2,1-5H3/b10-6+,11-9+

InChIKey:
OHMAVTDVTQMMMR-BBYAVRKXSA-N

DeepSMILES:
CC=O)OCC/C=CC)/CCCC/C=C/%10C)))OC=O)C5C))))))OC=O)C

Functional groups:
C/C=C(/C)C, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC=CCCC=CC2O1

Scaffold Graph/Node level:
OC1CC2CCCCCCCCC2O1

Scaffold Graph level:
CC1CC2CCCCCCCCC2C1

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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: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 2.92

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Chemical structure download