Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003745

Phytochemical name: Artemisinin

Synonymous chemical names:
Qinghaosu, qinghaosu, artemisinin, arteannuin

External chemical identifiers:
CID:CID_68827, ChEMBL:CHEMBL269671, ChEBI:CHEBI:223316, ZINC:ZINC000008143788, FDASRS:9RMU91N5K2, SureChEMBL:SCHEMBL60304, MolPort-006-069-257

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Chemical structure information

SMILES:
O=C1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3

InChI:
InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1

InChIKey:
BLUAFEHZUWYNDE-NNWCWBAJSA-N

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

Functional groups:
C[C@]1(C)OOC[C@H](OC(=O)C)O1

Link to spectral information:
MSBNK-NaToxAq-NA001708, MSBNK-NaToxAq-NA001707, MSBNK-NaToxAq-NA001706, MSBNK-NaToxAq-NA001705, MSBNK-NaToxAq-NA001579, MSBNK-NaToxAq-NA001583, MSBNK-NaToxAq-NA001582, MSBNK-NaToxAq-NA001581, MSBNK-NaToxAq-NA001580, MSBNK-NaToxAq-NA001824, MSBNK-NaToxAq-NA001704, MSBNK-NaToxAq-NA001825, MSBNK-NaToxAq-NA001944, MSBNK-NaToxAq-NA001827, MSBNK-NaToxAq-NA001828, MSBNK-NaToxAq-NA001942, MSBNK-NaToxAq-NA001943, MSBNK-NaToxAq-NA001945, MSBNK-NaToxAq-NA002058, MSBNK-NaToxAq-NA002059, MSBNK-NaToxAq-NA002060, MSBNK-NaToxAq-NA002061, MSBNK-NaToxAq-NA002062, MSBNK-NaToxAq-NA001448, MSBNK-NaToxAq-NA001826, MSBNK-NaToxAq-NA001447, MSBNK-NaToxAq-NA001946, MSBNK-NaToxAq-NA001445, MSBNK-ACES_SU-AS000696, MSBNK-NaToxAq-NA000812, MSBNK-NaToxAq-NA000813, MSBNK-NaToxAq-NA000814, MSBNK-NaToxAq-NA000815, MSBNK-NaToxAq-NA001446, MSBNK-NaToxAq-NA000969, MSBNK-NaToxAq-NA000970, MSBNK-NaToxAq-NA000972, MSBNK-NaToxAq-NA001065, MSBNK-NaToxAq-NA001066, MSBNK-NaToxAq-NA001067, MSBNK-NaToxAq-NA000971, MSBNK-NaToxAq-NA001069, MSBNK-NaToxAq-NA001444, MSBNK-NaToxAq-NA001068, MSBNK-NaToxAq-NA001322, MSBNK-NaToxAq-NA001321, MSBNK-NaToxAq-NA001320, MSBNK-NaToxAq-NA001319, MSBNK-NaToxAq-NA001323, MSBNK-NaToxAq-NA001195, MSBNK-NaToxAq-NA001194, MSBNK-NaToxAq-NA001193, MSBNK-NaToxAq-NA001192, MSBNK-NaToxAq-NA001196

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCC3CCC4OOC32C(O1)O4

Scaffold Graph/Node level:
OC1CC2CCCC3CCC4OOC32C(O1)O4

Scaffold Graph level:
CC1CC2CCCC3CCC4CCC32C(C1)C4

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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: 3.839

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Chemical structure download