Summary

IMPPAT Phytochemical identifier: IMPHY016519

Phytochemical name: Atractylon

Synonymous chemical names:
atractylone

External chemical identifiers:
CID:3080635, ChEMBL:CHEMBL486189, ChEBI:80796, ZINC:ZINC000033833583, SureChEMBL:SCHEMBL19082783, MolPort-027-947-862

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Chemical structure information

SMILES:
C=C1CCC[C@]2([C@H]1Cc1c(C2)occ1C)C

InChI:
InChI=1S/C15H20O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h9,13H,1,4-8H2,2-3H3/t13-,15+/m0/s1

InChIKey:
TYPSVDGIQAOBAD-DZGCQCFKSA-N

DeepSMILES:
C=CCCC[C@][C@H]6CccC6)occ5C))))))))C

Functional groups:
C=C(C)C, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2Cc3occc3CC12

Scaffold Graph/Node level:
CC1CCCC2CC3OCCC3CC12

Scaffold Graph level:
CC1CCCC2CC3CCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 2.969

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Chemical structure download