Summary

IMPPAT Phytochemical identifier: IMPHY007616

Phytochemical name: Atractylenolide I

Synonymous chemical names:
atractylenolide i

External chemical identifiers:
CID:5321018, ChEMBL:CHEMBL449520, ZINC:ZINC000015207341, SureChEMBL:SCHEMBL1898423, MolPort-020-005-662

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Chemical structure information

SMILES:
C=C1CCC[C@]2([C@H]1CC1=C(C)C(=O)OC1=C2)C

InChI:
InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,12H,1,4-7H2,2-3H3/t12-,15+/m0/s1

InChIKey:
ZTVSGQPHMUYCRS-SWLSCSKDSA-N

DeepSMILES:
C=CCCC[C@][C@H]6CC=CC)C=O)OC5=C9))))))))C

Functional groups:
C=C(C)C, CC1=C(C)C(=CC)OC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2C=C3OC(=O)C=C3CC12

Scaffold Graph/Node level:
CC1CCCC2CC3OC(O)CC3CC12

Scaffold Graph level:
CC1CC2CC3CCCC(C)C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 3.212

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Chemical structure download