Evodia fruit

Details

• Internal ID: 1e1268e9-8725-4fc6-9301-526f7f2090f3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: 19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione
• SMILES (Canonical): CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)C
• SMILES (Isomeric): CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)C
• InChI: InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3
• InChI Key: KBDSLGBFQAGHBE-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₀O₈
• Molecular Weight: 470.50 g/mol
• Exact Mass: 470.19406791 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 1.80

Synonyms

• Evodia fruit
• SMR001526737
• Limonoate D-ring-lactone
• 3-furyl(tetramethyl)[?]trione
• NSC36508
• Evodine?
• MFCD00075922
• NSC-36508
• Limone?
• Evodia fruit (TN)
• Evodia fruit (JP15)
• MLS006012032
• CHEMBL2004366
• DTXSID60859591
• KBDSLGBFQAGHBE-UHFFFAOYSA-N
• NSC407309
• AKOS000591711
• AKOS024304398
• NSC-407309
• LS-15149
• NCI60_003359
• SY045111
• (1R,2R,7S,10R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.0^{2,7.0^{2,10.0^{14,16.0^{14,20]docosane-5,12,17-trione
• (4aS,6aR,8aR,8bR,9aS,12S,12aS,14aR,14bR)-12-(3-Furyl)-6,6,8a,12a-tetramethyldecahydrooxireno[2,3-d]pyrano[4 inverted exclamation mark ,3 inverted exclamation mark :3,3a]isobenzofuro[5,4-f]isochromene-3,8,10(1H,6H,8aH)-trione
• 1-(3-Furyl)-4b,7,7,14a-tetramethyloctahydro-8ah-oxireno[2,3-d]pyrano[4',3':3,3a][2]benzofuro[5,4-f]isochromene-3,5,10(3ah,6H,9H)-trione #
• 12-(Furan-3-yl)-6,6,8a,12a-tetramethyldecahydro-1H,3H-oxireno[c]pyrano[4'',3'':2',3']furo[3',4':5,6]naphtho[1,2-d]pyran-3,8,10(6H,9aH)-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	93.83%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.38%	97.09%
CHEMBL3524	P56524	Histone deacetylase 4	91.42%	92.97%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.00%	96.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	88.95%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.05%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.89%	100.00%
CHEMBL2581	P07339	Cathepsin D	87.52%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.53%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.64%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.22%	94.45%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.70%	85.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.03%	95.56%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.25%	96.00%
CHEMBL301	P24941	Cyclin-dependent kinase 2	81.72%	91.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.28%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.66%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.26%	95.89%

Plants that contains it

• Citrus × aurantium
• Citrus maxima
• Citrus medica
• Citrus trifoliata
• Dictamnus albus
• Dictamnus dasycarpus
• Esenbeckia berlandieri subsp. litoralis
• Flacourtia jangomas
• Glycosmis parva
• Luvunga sarmentosa
• Phellodendron amurense
• Quassia bidwillii
• Spiranthera odoratissima
• Tetradium glabrifolium
• Vepris louisii

Cross-Links

• PubChem: 235284
• LOTUS: LTS0143013
• wikiData: Q104170091