Summary

IMPPAT Phytochemical identifier: IMPHY002149

Phytochemical name: (1R,4R,6R,8R,10R,11Z,14R)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one

Synonymous chemical names:
allamcin

External chemical identifiers:
CID:101667093

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Chemical structure information

SMILES:
C/C=C/1C(=O)O[C@]23[C@@H]1O[C@H]1[C@@H]3[C@@H](C=C2)C[C@@H](O1)O

InChI:
InChI=1S/C13H14O5/c1-2-7-10-13(18-11(7)15)4-3-6-5-8(14)16-12(17-10)9(6)13/h2-4,6,8-10,12,14H,5H2,1H3/b7-2-/t6-,8+,9-,10+,12-,13+/m0/s1

InChIKey:
DWWKELQVGKIHDR-MHRHNCDFSA-N

DeepSMILES:
C/C=CC=O)O[C@@][C@@H]5O[C@H][C@@H]5[C@@H]C=C8))C[C@@H]O6)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC23C=CC4CCOC(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: 3.676

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Chemical structure download