Mexicanolide

Details

• Internal ID: a921fb7b-b3cd-4653-a7b0-594574796925
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: methyl 2-[6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
• SMILES (Canonical): CC1(C(C2(C3CCC4(C(OC(=O)CC4=C3CC(C1=O)C2=O)C5=COC=C5)C)C)CC(=O)OC)C
• SMILES (Isomeric): CC1(C(C2(C3CCC4(C(OC(=O)CC4=C3CC(C1=O)C2=O)C5=COC=C5)C)C)CC(=O)OC)C
• InChI: InChI=1S/C27H32O7/c1-25(2)19(12-20(28)32-5)27(4)17-6-8-26(3)18(15(17)10-16(22(25)30)23(27)31)11-21(29)34-24(26)14-7-9-33-13-14/h7,9,13,16-17,19,24H,6,8,10-12H2,1-5H3
• InChI Key: DNFJSIPZGYBGON-UHFFFAOYSA-N
• Popularity: 26 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₂O₇
• Molecular Weight: 468.50 g/mol
• Exact Mass: 468.21480336 g/mol
• Topological Polar Surface Area (TPSA): 99.90 Ų
• XlogP: 2.50

Synonyms

• 1915-67-9
• Cedrela odorata Substance B
• NSC118341
• (4R)-4-(3-Furyl)-1,4,4a,5,6,6abeta,7,8,9,10,11,12-dodecahydro-4abeta,7,9,9-tetramethyl-2,10,13-trioxo-7beta,1
• methyl 2-[6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
• CHEMBL1979074
• SCHEMBL10198581
• DTXSID70940787
• NSC106502
• NSC-106502
• NSC-118341
• NCI60_000438
• methyl 2-(3-furyl-tetramethyl-trioxo-[?]yl)acetate
• Methyl [4-(furan-3-yl)-4a,7,9,9-tetramethyl-2,10,13-trioxo-1,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydro-2H-7,11-methanocycloocta[3,4]benzo[1,2-c]pyran-8-yl]acetate

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	98.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.72%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.72%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	94.48%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.93%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.77%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.94%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.65%	86.33%
CHEMBL255	P29275	Adenosine A2b receptor	83.82%	98.59%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.63%	95.56%
CHEMBL5028	O14672	ADAM10	83.50%	97.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.42%	95.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.70%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.27%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.42%	92.62%
CHEMBL4208	P20618	Proteasome component C5	80.99%	90.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.95%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.89%	99.17%

Plants that contains it

• Cedrela odorata
• Cipadessa baccifera
• Ekebergia capensis
• Khaya senegalensis
• Neobeguea mahafaliensis
• Swietenia mahagoni
• Xylocarpus granatum
• Xylocarpus moluccensis

Cross-Links

• PubChem: 267328
• LOTUS: LTS0228961
• wikiData: Q82917498