Summary

IMPPAT Phytochemical identifier: IMPHY009289

Phytochemical name: Panalicin

Synonymous chemical names:
panalicin

External chemical identifiers:
CID:14779587

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Chemical structure information

SMILES:
CCCCCCC(CCCC(C1CCC(O1)C1CCC(O1)C(CCCCCCCCCC(CCC1=CC(OC1=O)C)O)O)O)O

InChI:
InChI=1S/C37H66O8/c1-3-4-5-11-15-29(38)17-14-19-32(41)34-23-25-36(45-34)35-24-22-33(44-35)31(40)18-13-10-8-6-7-9-12-16-30(39)21-20-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3

InChIKey:
TWTBOPCYWWNZHH-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCO5)CCCCO5)CCCCCCCCCCCCCC=CCOC5=O)))C))))))O)))))))))))O))))))))))O)))))O

Functional groups:
CC1=CCOC1=O, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC=C1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1

Scaffold Graph/Node level:
OC1OCCC1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1

Scaffold Graph level:
CC1CCCC1CCCCCCCCCCCCCC1CCC(C2CCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohols

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Linear polyketides

NP Classifier Class: Acetogenins

NP-Likeness score: 1.826

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Chemical structure download