Summary

IMPPAT Phytochemical identifier: IMPHY003865

Phytochemical name: Deoxyartemisinin

Synonymous chemical names:
deoxyartemisinin

External chemical identifiers:
CID:12814879, ChEMBL:CHEMBL331309, ZINC:ZINC000022055629, FDASRS:J59T2407WZ, SureChEMBL:SCHEMBL23598552, MolPort-028-754-121

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Chemical structure information

SMILES:
C[C@@H]1CC[C@@H]2[C@@]34[C@H]1CC[C@@](O3)(O[C@H]4OC(=O)[C@@H]2C)C

InChI:
InChI=1S/C15H22O4/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1

InChIKey:
ZQGMLVQZBIKKMP-NNWCWBAJSA-N

DeepSMILES:
C[C@@H]CC[C@@H][C@@][C@H]6CC[C@@]O6)O[C@H]7OC=O)[C@@H]%11C))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCC3CCC4OC(O1)C32O4

Scaffold Graph/Node level:
OC1CC2CCCC3CCC4OC(O1)C32O4

Scaffold Graph level:
CC1CC2CCCC3CCC4CC(C1)C32C4

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Dioxolopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Arteminisin

NP-Likeness score: 3.67

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Chemical structure download