Summary

IMPPAT Phytochemical identifier: IMPHY015789

Phytochemical name: Deacetyllaurenobiolide

Synonymous chemical names:
laurenobiolide, deacetyl

External chemical identifiers:
CID:44602442, ChEBI:55349

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Chemical structure information

SMILES:
C/C/1=CCC/C(=C/[C@@H](C2C(C1)OC(=O)C2=C)O)/C

InChI:
InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h6-7,12-14,16H,3-5,8H2,1-2H3/b9-7+,10-6+/t12-,13?,14?/m0/s1

InChIKey:
FRDLPOYYWWRSPZ-MCHJIZRYSA-N

DeepSMILES:
C/C=CCC/C=C/[C@@H]CCC%10)OC=O)C5=C))))))O)))/C

Functional groups:
C/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=C1C(=O)OC2CC=CCCC=CCC12

Scaffold Graph/Node level:
CC1C(O)OC2CCCCCCCCC21

Scaffold Graph level:
CC1CC2CCCCCCCCC2C1C

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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: 3.442

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Chemical structure download