Summary

IMPPAT Phytochemical identifier: IMPHY008876

Phytochemical name: Pseudosantonin

Synonymous chemical names:
pseudosantonin

Chemical structure information

SMILES:
OC1C[C@@]2(C)C(=O)CCC(=C2[C@H]2[C@@H]1C(C)C(=O)O2)C

InChI:
InChI=1S/C15H20O4/c1-7-4-5-10(17)15(3)6-9(16)11-8(2)14(18)19-13(11)12(7)15/h8-9,11,13,16H,4-6H2,1-3H3/t8?,9?,11-,13-,15+/m1/s1

InChIKey:
BRHPJALTKULBGH-KOAUGUSFSA-N

DeepSMILES:
OCC[C@@]C)C=O)CCC=C6[C@H][C@@H]%10CC)C=O)O5))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC3C(=O)CCC=C3C2O1

Scaffold Graph/Node level:
OC1CC2CCC3C(O)CCCC3C2O1

Scaffold Graph level:
CC1CC2CCC3C(C)CCCC3C2C1

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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: 3.095

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Chemical structure download