Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003884

Phytochemical name: Shonachalin B

Synonymous chemical names:
shonachalin b, Shonachalin B

External chemical identifiers:
CID:CID_14166166

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Chemical structure information

SMILES:
CC1C(=O)OC2C1CCC1(C2C2(C)OC2CC1O)C

InChI:
InChI=1S/C15H22O4/c1-7-8-4-5-14(2)9(16)6-10-15(3,19-10)12(14)11(8)18-13(7)17/h7-12,16H,4-6H2,1-3H3

InChIKey:
KSSFMQIBDVMDIX-UHFFFAOYSA-N

DeepSMILES:
CCC=O)OCC5CCCC6CC)OC3CC7O)))))))C

Functional groups:
COC(=O)C, CC1OC1(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC3CCC4OC4C3C2O1

Scaffold Graph/Node level:
OC1CC2CCC3CCC4OC4C3C2O1

Scaffold Graph level:
CC1CC2CCC3CCC4CC4C3C2C1

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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: Eudesmane sesquiterpenoids

NP-Likeness score: 3.644

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Chemical structure download