Summary

IMPPAT Phytochemical identifier: IMPHY012657

Phytochemical name: [(3aS,4R,6aS,7R,10S,10aR)-4,7-dimethyl-8-oxo-3,3a,4,5,6,6a,7,10-octahydro-2H-furo[3,2-i]isochromen-10-yl] acetate

Synonymous chemical names:
artemisinin g

External chemical identifiers:
CID:641668, ZINC:ZINC000032302200

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Chemical structure information

SMILES:
CC(=O)O[C@H]1OC(=O)[C@@H]([C@H]2[C@]31OCC[C@H]3[C@H](C)CC2)C

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

InChIKey:
GUSFNHMDMCPUPO-DYLBMRNYSA-N

DeepSMILES:
CC=O)O[C@H]OC=O)[C@@H][C@H][C@@]6OCC[C@H]5[C@H]C)CC9)))))))))C

Functional groups:
CC(=O)O[C@H](C)OC(C)=O, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCC3CCOC32CO1

Scaffold Graph/Node level:
OC1CC2CCCC3CCOC32CO1

Scaffold Graph level:
CC1CCC23CCCC2CCCC3C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Delta valerolactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Arteminisin

NP-Likeness score: 3.027

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Chemical structure download