Summary

IMPPAT Phytochemical identifier: IMPHY013503

Phytochemical name: Oleuropein aglycone

Synonymous chemical names:
oleuropein aglycone

External chemical identifiers:
CID:56842347, ChEMBL:CHEMBL4471855, ChEBI:139162, SureChEMBL:SCHEMBL12642033

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Chemical structure information

SMILES:
COC(=O)C1=CO[C@H](/C(=C/C)/[C@@H]1CC(=O)OCCc1ccc(c(c1)O)O)O

InChI:
InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3/b12-3+/t13-,19+/m0/s1

InChIKey:
BIWKXNFEOZXNLX-BBHIFXBUSA-N

DeepSMILES:
COC=O)C=CO[C@H]/C=C/C))/[C@@H]6CC=O)OCCcccccc6)O))O))))))))))))O

Functional groups:
C/C=C1CC(C(=O)OC)=CO[C@H]1O, COC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1COC=CC1CC(=O)OCCc1ccccc1

Scaffold Graph/Node level:
CC1COCCC1CC(O)OCCC1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)CC1CCCCC1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Secoiridoid monoterpenoids

NP-Likeness score: 1.799

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Chemical structure download