Summary

IMPPAT Phytochemical identifier: IMPHY010049

Phytochemical name: Artesin[sesquiterpene]

Synonymous chemical names:
sesquiterpene

External chemical identifiers:
CID:10422228, ChEMBL:CHEMBL3622766, ZINC:ZINC000004064351

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Chemical structure information

SMILES:
O=C1O[C@H]2[C@H]([C@@H]1C)CC[C@@]1(C2=C(C)CC[C@H]1O)C

InChI:
InChI=1S/C15H22O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h9-11,13,16H,4-7H2,1-3H3/t9-,10-,11+,13-,15-/m0/s1

InChIKey:
BWOPOAOBPJWDBF-UWSPEPLBSA-N

DeepSMILES:
O=CO[C@H][C@H][C@@H]5C))CC[C@@]C6=CC)CC[C@H]6O))))))C

Functional groups:
CC(C)=C(C)C, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC3CCCC=C3C2O1

Scaffold Graph/Node level:
OC1CC2CCC3CCCCC3C2O1

Scaffold Graph level:
CC1CC2CCC3CCCCC3C2C1

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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: Eudesmane sesquiterpenoids

NP-Likeness score: 3.288

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Chemical structure download