Summary

IMPPAT Phytochemical identifier: IMPHY006667

Phytochemical name: Arteannuin B

Synonymous chemical names:
arteannuin b

External chemical identifiers:
CID:6543478, ChEMBL:CHEMBL515516, ZINC:ZINC000003982481, MolPort-002-507-302

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Chemical structure information

SMILES:
O=C1O[C@@]23[C@H](C1=C)CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C

InChI:
InChI=1S/C15H20O3/c1-8-4-5-11-9(2)12(16)17-15(11)10(8)6-7-14(3)13(15)18-14/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10+,11+,13-,14-,15-/m1/s1

InChIKey:
QWQSMEDUZQDVLA-KPHNHPKPSA-N

DeepSMILES:
O=CO[C@@][C@H]C5=C))CC[C@H][C@@H]6CC[C@@][C@H]%10O3))C)))))C

Functional groups:
C=C1CCOC1=O, C[C@@]1(C)O[C@H]1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC23C(CCCC12)CCC1OC13

Scaffold Graph/Node level:
CC1C(O)OC23C(CCCC12)CCC1OC13

Scaffold Graph level:
CC1CC23C(CCCC2C1C)CCC1CC13

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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, Cadinane sesquiterpenoids

NP-Likeness score: 3.859

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Chemical structure download