Summary

IMPPAT Phytochemical identifier: IMPHY009820

Phytochemical name: (1R,4R,8S,10S,11R,14R)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylic acid

Synonymous chemical names:
β-dihydroplumericinic acid

External chemical identifiers:
CID:133561840

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Chemical structure information

SMILES:
CC[C@H]1C(=O)O[C@]23[C@H]1O[C@H]1[C@@H]3[C@@H](C=C2)C(=CO1)C(=O)O

InChI:
InChI=1S/C14H14O6/c1-2-6-10-14(20-12(6)17)4-3-7-8(11(15)16)5-18-13(19-10)9(7)14/h3-7,9-10,13H,2H2,1H3,(H,15,16)/t6-,7+,9+,10+,13+,14-/m1/s1

InChIKey:
GRJLGDWPUYQSHL-MYHKTPMESA-N

DeepSMILES:
CC[C@H]C=O)O[C@@][C@H]5O[C@H][C@@H]5[C@@H]C=C8))C=CO6))C=O)O

Functional groups:
CC=CC, COC(C)=O, CO[C@H]1CCC(C(=O)O)=CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2OC3OC=CC4C=CC2(O1)C43

Scaffold Graph/Node level:
OC1CC2OC3OCCC4CCC2(O1)C43

Scaffold Graph level:
CC1CC2CC3CCCC4CCC2(C1)C43

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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: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.837

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Chemical structure download