Summary

IMPPAT Phytochemical identifier: IMPHY003885

Phytochemical name: Isoplumericin

Synonymous chemical names:
isoplumericin

External chemical identifiers:
CID:5281543, ChEMBL:CHEMBL463014, ChEBI:6042

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Chemical structure information

SMILES:
COC(=O)C1=CO[C@H]2[C@H]3[C@@H]1C=C[C@@]13OC(=O)/C(=CC)/[C@@H]1O2

InChI:
InChI=1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3-/t8-,10-,11+,14-,15+/m1/s1

InChIKey:
VFXXNAVZODKBIW-SIEBBUFOSA-N

DeepSMILES:
COC=O)C=CO[C@H][C@H][C@@H]6C=C[C@]5OC=O)/C=CC))/[C@@H]5O%11

Functional groups:
C/C=C1/CCOC1=O, CC=CC, COC(=O)C1=CO[C@H](OC)CC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC23C=CC4C=COC(OC12)C43

Scaffold Graph/Node level:
CC1C(O)OC23CCC4CCOC(OC12)C43

Scaffold Graph level:
CC1CC23CCC4CCCC(CC2C1C)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: 3.108

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Chemical structure download