Summary

IMPPAT Phytochemical identifier: IMPHY007833

Phytochemical name: Ambrosin

Synonymous chemical names:
ambrosin

External chemical identifiers:
CID:92119, ChEMBL:CHEMBL115843, ChEBI:2629, FDASRS:QE9HO4LN0U, SureChEMBL:SCHEMBL3463663

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Chemical structure information

SMILES:
C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C2=C

InChI:
InChI=1S/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6-8,10-11,13H,2,4-5H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1

InChIKey:
IFXGCKRDLITNAU-JHSUYXJUSA-N

DeepSMILES:
C[C@H]CC[C@@H][C@H][C@][C@H]7C=CC5=O)))))C))OC=O)C5=C

Functional groups:
C=C1CCOC1=O, O=C1C=CCC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCCC1C=CC(=O)C12

Scaffold Graph/Node level:
CC1C(O)OC2C1CCCC1CCC(O)C12

Scaffold Graph level:
CC1CC2C(CCCC3CCC(C)C32)C1C

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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: Pseudoguaiane sesquiterpenoids

NP-Likeness score: 3.698

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Chemical structure download