Summary

IMPPAT Phytochemical identifier: IMPHY001062

Phytochemical name: Artecanin

Synonymous chemical names:
artecanin

External chemical identifiers:
CID:442147, ChEMBL:CHEMBL467832, ChEBI:2849, FDASRS:7U3EQ7150L

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Chemical structure information

SMILES:
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]([C@@]13[C@@H]2[C@@]2(C)O[C@H]2[C@H]3O1)(C)O

InChI:
InChI=1S/C15H18O5/c1-6-7-4-5-13(2,17)15-9(8(7)18-12(6)16)14(3)10(19-14)11(15)20-15/h7-11,17H,1,4-5H2,2-3H3/t7-,8-,9-,10-,11+,13+,14+,15-/m0/s1

InChIKey:
KXLUWEYBZBGJRZ-SSISGLGMSA-N

DeepSMILES:
C=CC=O)O[C@H][C@H]5CC[C@@][C@][C@@H]7[C@@]C)O[C@H]3[C@H]6O7)))))))C)O

Functional groups:
C=C1CCOC1=O, CO, C[C@@]12C[C@]3(C)O[C@@H]3[C@@H]1O2

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCCC13OC1C1OC1C23

Scaffold Graph/Node level:
CC1C(O)OC2C1CCCC13OC1C1OC1C23

Scaffold Graph level:
CC1CC2C(CCCC34CC3C3CC3C24)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: 3.694

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Chemical structure download