Summary

IMPPAT Phytochemical identifier: IMPHY005604

Phytochemical name: Eupatoriopicrin

Synonymous chemical names:
eupatoriopicrin

External chemical identifiers:
CID:5281461, ChEMBL:CHEMBL490011, ChEBI:4937, SureChEMBL:SCHEMBL18825660

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Chemical structure information

SMILES:
OC/C=C(/C(=O)O[C@@H]1C/C(=C/CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)/C)CO

InChI:
InChI=1S/C20H26O6/c1-12-5-4-6-13(2)10-17(26-20(24)15(11-22)7-8-21)18-14(3)19(23)25-16(18)9-12/h6-7,9,16-18,21-22H,3-5,8,10-11H2,1-2H3/b12-9+,13-6+,15-7+/t16-,17-,18+/m1/s1

InChIKey:
VWJYWGYJIDQUEG-DKDOXNMLSA-N

DeepSMILES:
OC/C=C/C=O)O[C@@H]C/C=C/CC/C=C/[C@@H][C@@H]%10C=C)C=O)O5))))))/C)))))/C))))))CO

Functional groups:
C/C(C)=C/C, C/C=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=C1C(=O)OC2C=CCCC=CCCC12

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: 3.454

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Chemical structure download