Summary

IMPPAT Phytochemical identifier: IMPHY005153

Phytochemical name: Arteglasin A

Synonymous chemical names:
arteglasin a

External chemical identifiers:
CID:169494, ChEMBL:CHEMBL4518431, ChEBI:2850, ZINC:ZINC000004098001

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Chemical structure information

SMILES:
CC(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]1([C@@H](C2)O1)C)C

InChI:
InChI=1S/C17H20O5/c1-7-5-11(20-9(3)18)13-8(2)16(19)21-15(13)14-10(7)6-12-17(14,4)22-12/h11-15H,2,5-6H2,1,3-4H3/t11-,12+,13+,14-,15-,17+/m0/s1

InChIKey:
IJNUSISHBLGZMG-JMZZHWKLSA-N

DeepSMILES:
CC=O)O[C@H]CC=C[C@@H][C@@H][C@@H]7C=C)C=O)O5)))))[C@][C@@H]C5)O3))C))))C

Functional groups:
C=C1CCOC1=O, CC(=O)OC, CC(C)=C(C)C, C[C@H]1O[C@@]1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC=C1CC3OC3C12

Scaffold Graph/Node level:
CC1C(O)OC2C1CCCC1CC3OC3C12

Scaffold Graph level:
CC1CC2C(CCCC3CC4CC4C32)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: 3.597

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Chemical structure download