Summary

IMPPAT Phytochemical identifier: IMPHY008214

Phytochemical name: (+)-Arglabin

Synonymous chemical names:
arglabin

External chemical identifiers:
CID:636760, ZINC:ZINC000006634471, SureChEMBL:SCHEMBL15527919

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Chemical structure information

SMILES:
CC1=CC[C@]23[C@@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC[C@@]3(O2)C

InChI:
InChI=1S/C15H18O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,10-12H,2,5-7H2,1,3H3/t10-,11-,12-,14-,15+/m0/s1

InChIKey:
UVJYAKBJSGRTHA-ZCRGAIPPSA-N

DeepSMILES:
CC=CC[C@@][C@@H]5[C@H]OC=O)C=C)[C@@H]5CC[C@@]%10O%11)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC1OC13CC=CC23

Scaffold Graph/Node level:
CC1C(O)OC2C1CCC1OC13CCCC23

Scaffold Graph level:
CC1CC2C(CCC3CC34CCCC24)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: 4.001

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Chemical structure download