Summary

IMPPAT Phytochemical identifier: IMPHY005565

Phytochemical name: Sorgolactone

Synonymous chemical names:
sorgalactone

External chemical identifiers:
CID:5281395, ChEMBL:CHEMBL2270920, ChEBI:9205, ZINC:ZINC000004097948, FDASRS:Z0IL7QT5MJ, SureChEMBL:SCHEMBL13857702, MolPort-042-644-281

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Chemical structure information

SMILES:
O=C1O[C@H]2[C@@H](/C/1=CO[C@@H]1OC(=O)C(=C1)C)CC1=C2[C@@H](C)CCC1

InChI:
InChI=1S/C18H20O5/c1-9-4-3-5-11-7-12-13(18(20)23-16(12)15(9)11)8-21-14-6-10(2)17(19)22-14/h6,8-9,12,14,16H,3-5,7H2,1-2H3/b13-8+/t9-,12+,14+,16-/m0/s1

InChIKey:
KHSREFIWULNDAB-YCUBLIQYSA-N

DeepSMILES:
O=CO[C@H][C@@H]/C/5=CO[C@@H]OC=O)C=C5)C))))))))CC=C5[C@@H]C)CCC6

Functional groups:
CC(C)=C(C)C, CC1=C[C@H](O/C=C2CCOC2=O)OC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(OC=C2C(=O)OC3C4=C(CCCC4)CC23)O1

Scaffold Graph/Node level:
OC1CCC(OCC2C(O)OC3C4CCCCC4CC23)O1

Scaffold Graph level:
CC1CCC(CCC2C(C)CC3C4CCCCC4CC23)C1

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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: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-)

NP-Likeness score: 2.368

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Chemical structure download