Summary

IMPPAT Phytochemical identifier: IMPHY013031

Phytochemical name: (1R,4S,5R,8S,12S,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

Synonymous chemical names:
artemisitene

External chemical identifiers:
CID:11000442, ChEMBL:CHEMBL526138, ZINC:ZINC000028536516, FDASRS:2VXA86C8WY, SureChEMBL:SCHEMBL1842463

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Chemical structure information

SMILES:
O=C1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H](C1=C)CC[C@H]4C)OO3

InChI:
InChI=1S/C15H20O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10+,11+,13-,14-,15-/m1/s1

InChIKey:
IGEBZMMCKFUABB-KPHNHPKPSA-N

DeepSMILES:
O=CO[C@@H]O[C@@]C)CC[C@@H][C@]7[C@H]C%11=C))CC[C@H]6C)))))OO7

Functional groups:
C=C1CC2OO[C@@](C)(C)O[C@H]2OC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2OC3CCC4CCCC1C42OO3

Scaffold Graph/Node level:
CC1C(O)OC2OC3CCC4CCCC1C42OO3

Scaffold Graph level:
CC1CC2CC3CCC4CCCC(C1C)C42CC3

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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: Arteminisin

NP-Likeness score: 4.043

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Chemical structure download