Summary

IMPPAT Phytochemical identifier: IMPHY001845

Phytochemical name: Cynaropicrin

Synonymous chemical names:
cynaropicrin

External chemical identifiers:
CID:119093, ChEMBL:CHEMBL374146, ChEBI:4038, ZINC:ZINC000004098049, FDASRS:M9233789I9, SureChEMBL:SCHEMBL1711811, MolPort-001-741-258

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Chemical structure information

SMILES:
OCC(=C)C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=C)[C@H](C2)O

InChI:
InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1

InChIKey:
KHSCYOFDKADJDJ-NQLMQOPMSA-N

DeepSMILES:
OCC=C)C=O)O[C@H]CC=C)[C@H][C@@H][C@@H][C@@H]7C=C)C=O)O5)))))C=C)[C@H]C5)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=C1C(=O)OC2C1CCC(=C)C1CCC(=C)C12

Scaffold Graph/Node level:
CC1CCC2C(C)C(O)OC2C2C(C)CCC12

Scaffold Graph level:
CC1CC2C(CCC(C)C3CCC(C)C32)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: 3.529

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Chemical structure download