Summary

IMPPAT Phytochemical identifier: IMPHY007166

Phytochemical name: Dihydroisoalantolactone

Synonymous chemical names:
11,13-dihydroisoalantolactone, dihydroisoalantolactone

External chemical identifiers:
CID:6451323, ChEMBL:CHEMBL486423, ZINC:ZINC000005881436

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Chemical structure information

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

InChI:
InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10-13H,1,4-8H2,2-3H3/t10-,11+,12-,13+,15+/m0/s1

InChIKey:
YYJRTJYCOMIDIC-GGAZOKNXSA-N

DeepSMILES:
C=CCCC[C@][C@H]6C[C@H][C@@H]C6)OC=O)[C@H]5C))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2CC3OC(=O)CC3CC12

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: 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: 2.894

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Chemical structure download