Summary

IMPPAT Phytochemical identifier: IMPHY010520

Phytochemical name: Eunicea sesquiterpenoid 3

Synonymous chemical names:
gallicin, gallicin (a germacranolide)

External chemical identifiers:
CID:11608497, ChEMBL:CHEMBL464096, ChEBI:65874, ZINC:ZINC000101579220

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Chemical structure information

SMILES:
C/C/1=C[C@@H]2OC(=O)[C@H]([C@@H]2CCC(=C)[C@H](CC1)O)C

InChI:
InChI=1S/C15H22O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,11-14,16H,2,4-7H2,1,3H3/b9-8+/t11-,12-,13-,14-/m0/s1

InChIKey:
LEXBBZCFWJNTGC-OYLFHFCFSA-N

DeepSMILES:
C/C=C[C@@H]OC=O)[C@H][C@@H]5CCC=C)[C@H]CC%13))O))))))C

Functional groups:
C/C(C)=C/C, C=C(C)C, CC(=O)OC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC=CC2OC(=O)CC2CC1

Scaffold Graph/Node level:
CC1CCCCCC2OC(O)CC2CC1

Scaffold Graph level:
CC1CCCCCC2CC(C)CC2CC1

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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: 3.396

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Chemical structure download