Summary

IMPPAT Phytochemical identifier: IMPHY010886

Phytochemical name: Tetraneurin A

Synonymous chemical names:
tetraneurin a

External chemical identifiers:
CID:174868, ChEMBL:CHEMBL374816, ChEBI:9498

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Chemical structure information

SMILES:
CC(=O)OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@@]1(O)CCC3=O)C)OC(=O)C2=C

InChI:
InChI=1S/C17H22O6/c1-9-12-5-4-11(8-22-10(2)18)17(21)7-6-13(19)16(17,3)14(12)23-15(9)20/h11-12,14,21H,1,4-8H2,2-3H3/t11-,12+,14-,16+,17-/m1/s1

InChIKey:
DKYQYDPTWYXAFT-BEANVFONSA-N

DeepSMILES:
CC=O)OC[C@H]CC[C@@H][C@H][C@][C@@]7O)CCC5=O)))))C))OC=O)C5=C

Functional groups:
C=C1CCOC1=O, CC(C)=O, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCCC1CCC(=O)C12

Scaffold Graph/Node level:
CC1C(O)OC2C1CCCC1CCC(O)C12

Scaffold Graph level:
CC1CC2C(CCCC3CCC(C)C32)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: Pseudoguaiane sesquiterpenoids

NP-Likeness score: 3.405

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Chemical structure download