Summary

IMPPAT Phytochemical identifier: IMPHY005576

Phytochemical name: Artemorin

Synonymous chemical names:
artemorin

External chemical identifiers:
CID:5281428, ChEBI:2853, ZINC:ZINC000030726837, SureChEMBL:SCHEMBL10307302, MolPort-046-627-157

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Chemical structure information

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

InChI:
InChI=1S/C15H20O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,12-14,16H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1

InChIKey:
JNHKVMWTQCZYHK-CVZWCJCVSA-N

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

Functional groups:
C/C(C)=C/C, C=C(C)C, C=C1CCOC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC=CC2OC(=O)C(=C)C2CC1

Scaffold Graph/Node level:
CC1CCCCCC2OC(O)C(C)C2CC1

Scaffold Graph level:
CC1CCCCCC2CC(C)C(C)C2CC1

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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: 3.524

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Chemical structure download