Summary

IMPPAT Phytochemical identifier: IMPHY000255

Phytochemical name: Squamosinin A

Synonymous chemical names:
squamocenin

External chemical identifiers:
CID:102153520

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Chemical structure information

SMILES:
CCCCCC(C1CCC(O1)C1CCC(O1)C1CCC(O1)C(CCCCCCCCCCC(CC1=CC(OC1=O)C)O)O)O

InChI:
InChI=1S/C36H62O8/c1-3-4-11-15-28(38)30-17-19-32(42-30)34-21-22-35(44-34)33-20-18-31(43-33)29(39)16-13-10-8-6-5-7-9-12-14-27(37)24-26-23-25(2)41-36(26)40/h23,25,27-35,37-39H,3-22,24H2,1-2H3

InChIKey:
LSLPYJYSYKQINA-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCO5)CCCCO5)CCCCO5)CCCCCCCCCCCCCC=CCOC5=O)))C)))))O))))))))))))O))))))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC=C1CCCCCCCCCCCCCC1CCC(C2CCC(C3CCCO3)O2)O1

Scaffold Graph/Node level:
OC1OCCC1CCCCCCCCCCCCCC1CCC(C2CCC(C3CCCO3)O2)O1

Scaffold Graph level:
CC1CCCC1CCCCCCCCCCCCCC1CCC(C2CCC(C3CCCC3)C2)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: 1.849

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Chemical structure download