Summary

IMPPAT Phytochemical identifier: IMPHY001184

Phytochemical name: Acrorepiolide

Synonymous chemical names:
acrorepiolide

External chemical identifiers:
CID:101967123

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Chemical structure information

SMILES:
OCC(=C)C(=O)OC1CC(=C)C2C(C3C1C(=C)C(=O)O3)C(C(C2)O)(C)O

InChI:
InChI=1S/C19H24O7/c1-8-5-12(25-17(22)9(2)7-20)14-10(3)18(23)26-16(14)15-11(8)6-13(21)19(15,4)24/h11-16,20-21,24H,1-3,5-7H2,4H3

InChIKey:
DGPKYTSMLWPRJT-UHFFFAOYSA-N

DeepSMILES:
OCC=C)C=O)OCCC=C)CCCC7C=C)C=O)O5)))))CCC5)O))C)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2C(=C)C(=O)OC2C2CCCC12

Scaffold Graph/Node level:
CC1CCC2C(C)C(O)OC2C2CCCC12

Scaffold Graph level:
CC1CC2C(CCC(C)C3CCCC32)C1C

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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: Guaiane sesquiterpenoids

NP-Likeness score: 3.636

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Chemical structure download