Desoxylimonin

Details

• Internal ID: 785e7483-8e5a-4b4b-af40-618cbe39c0b9
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• IUPAC Name: 18-(furan-3-yl)-9,9,13,19-tetramethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicos-14-ene-5,12,16-trione
• SMILES (Canonical): CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C3=CC(=O)OC5C6=COC=C6)C)C)C
• SMILES (Isomeric): CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C3=CC(=O)OC5C6=COC=C6)C)C)C
• InChI: InChI=1S/C26H30O7/c1-23(2)16-9-18(27)25(4)15(26(16)13-31-20(28)11-19(26)33-23)5-7-24(3)17(25)10-21(29)32-22(24)14-6-8-30-12-14/h6,8,10,12,15-16,19,22H,5,7,9,11,13H2,1-4H3
• InChI Key: QUTATOGBENCRSS-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₀O₇
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.19915329 g/mol
• Topological Polar Surface Area (TPSA): 92.00 Ų
• XlogP: 2.20

Synonyms

• DESOXYLIMONIN
• 989-23-1
• 18-(furan-3-yl)-9,9,13,19-tetramethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicos-14-ene-5,12,16-trione
• NSC 314317
• AI3-37933
• DTXSID20912999
• CHEBI:168480
• Limonoic acid, 14,15-deepoxy-14,15-dehydro-, di-delta-lactone
• NSC314317
• NSC-314317
• XD161699
• 1-(Furan-3-yl)-4b,7,7,14a-tetramethyl-6a,7,12b,13,14,14a-hexahydro-1H,8aH,12H-pyrano[4'',3'':2',3']furo[3',4':5,6]naphtho[2,1-c]pyran-3,5,10(4bH,6H,9H)-trione
• 18-(uran-3-yl)-9,9,13,19-tetramethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicos-14-ene-5,12,16-trione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.46%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.46%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.02%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.94%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.62%	99.23%
CHEMBL3524	P56524	Histone deacetylase 4	90.44%	92.97%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.52%	82.69%
CHEMBL3038469	P24941	CDK2/Cyclin A	86.83%	91.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.97%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.63%	95.56%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.12%	100.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.65%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.31%	95.89%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.23%	85.30%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.78%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.57%	86.33%

Plants that contains it

• Citrus × aurantium
• Citrus maxima

Cross-Links

• PubChem: 100026
• LOTUS: LTS0224204
• wikiData: Q82883504