Summary

IMPPAT Phytochemical identifier: IMPHY002732

Phytochemical name: (3S,3aS,5aS,6R,9aR,9bS)-6,9a-dihydroxy-3,5a-dimethyl-9-methylidene-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one

Synonymous chemical names:
artemin

External chemical identifiers:
CID:14413453, ZINC:ZINC000005529684

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Chemical structure information

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

InChI:
InChI=1S/C15H22O4/c1-8-4-5-11(16)14(3)7-6-10-9(2)13(17)19-12(10)15(8,14)18/h9-12,16,18H,1,4-7H2,2-3H3/t9-,10-,11+,12-,14-,15-/m0/s1

InChIKey:
CJLHTKGWEUGORV-HRSNZQSQSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2CCC3CC(=O)OC3C12

Scaffold Graph/Node level:
CC1CCCC2CCC3CC(O)OC3C12

Scaffold Graph level:
CC1CC2CCC3CCCC(C)C3C2C1

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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: 3.16

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Chemical structure download