Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003743

Phytochemical name: Santonin

Synonymous chemical names:
santonin, Santonin, α-santonin, alpha-santonin

External chemical identifiers:
CID:CID_221071, ChEMBL:CHEMBL259254, ChEBI:CHEBI:16363, ZINC:ZINC000003881689, FDASRS:1VL8J38ERO, SureChEMBL:SCHEMBL1133565, MolPort-002-507-204

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Chemical structure information

SMILES:
C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)C(=O)C=C1)C

InChI:
InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1

InChIKey:
XJHDMGJURBVLLE-BOCCBSBMSA-N

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

Functional groups:
COC(=O)C, CC1=C(C)CC=CC1=O

Link to spectral information:
MSBNK-NaToxAq-NA002723, MSBNK-NaToxAq-NA003099, MSBNK-NaToxAq-NA003100, MSBNK-NaToxAq-NA003101, MSBNK-NaToxAq-NA003102, MSBNK-NaToxAq-NA003465, MSBNK-NaToxAq-NA003464, MSBNK-NaToxAq-NA002722, MSBNK-NaToxAq-NA003467, MSBNK-NaToxAq-NA003468, MSBNK-NaToxAq-NA003103, MSBNK-NaToxAq-NA002721, MSBNK-NaToxAq-NA003466, MSBNK-NaToxAq-NA002719, MSBNK-NaToxAq-NA002328, MSBNK-NaToxAq-NA002327, MSBNK-NaToxAq-NA002326, MSBNK-NaToxAq-NA002325, MSBNK-NaToxAq-NA002324, MSBNK-Fiocruz-FIO00234, MSBNK-Fiocruz-FIO00233, MSBNK-Fiocruz-FIO00232, MSBNK-Fiocruz-FIO00231, MSBNK-Fiocruz-FIO00230, MSBNK-NaToxAq-NA002720

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CCC3CC(=O)OC3C2=C1

Scaffold Graph/Node level:
OC1CCC2CCC3CC(O)OC3C2C1

Scaffold Graph level:
CC1CCC2CCC3CC(C)CC3C2C1

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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: 2.884

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Chemical structure download