3-(Acetyloxy)-8-(furan-3-yl)-6-(2-methoxy-2-oxoethyl)-2a,5a,6a,7-tetramethyl-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2H,3H-cyclopenta[d]naphtho[2,3-b:1,8-b'c']difuran-5-yl 2-methylbut-2-enoate

Details

• Internal ID: dbf32247-8dc9-4936-9940-cd0b6f0617d5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [14-acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C(C4(C3OC5C4=C(C(C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C
• SMILES (Isomeric): CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C(C4(C3OC5C4=C(C(C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C
• InChI: InChI=1S/C34H44O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h9-11,15,21-25,28-30H,12-14,16H2,1-8H3
• InChI Key: CJHBVBNPNXOWBA-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₄O₉
• Molecular Weight: 596.70 g/mol
• Exact Mass: 596.29853298 g/mol
• Topological Polar Surface Area (TPSA): 111.00 Ų
• XlogP: 3.90

Synonyms

• [14-Acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate
• 3-(Acetyloxy)-8-(furan-3-yl)-6-(2-methoxy-2-oxoethyl)-2a,5a,6a,7-tetramethyl-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2H,3H-cyclopenta[d]naphtho[2,3-b:1,8-b'c']difuran-5-yl 2-methylbut-2-enoate

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	98.36%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.71%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.26%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.97%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.92%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.79%	90.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.90%	94.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.98%	81.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.50%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.29%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.17%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.41%	85.14%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.21%	90.24%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.05%	92.62%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	85.73%	87.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.50%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.44%	93.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	85.23%	89.44%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.07%	99.17%
CHEMBL5028	O14672	ADAM10	83.90%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	83.52%	94.73%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.50%	97.53%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.45%	89.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.13%	97.14%
CHEMBL4208	P20618	Proteasome component C5	82.30%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.07%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.19%	94.33%

Plants that contains it

• Azadirachta indica
• Melia azedarach
• Melia dubia

Cross-Links

• PubChem: 4482272
• LOTUS: LTS0175012
• wikiData: Q103817778