[(1S,2S,3R,4S,5R,7S,8R,9R,10R,13R,15R)-2,5-diacetyloxy-4-formyl-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate

Details

• Internal ID: fdd10149-873a-497c-9b50-f36e80ceec8c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(1S,2S,3R,4S,5R,7S,8R,9R,10R,13R,15R)-2,5-diacetyloxy-4-formyl-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CC(C(C2C1(C(C3(C(C2OC(=O)C)OC4C3=C(C(C4)C5=COC=C5)C)C)CC(=O)OC)C)(C)C=O)OC(=O)C
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@@]([C@H]2[C@]1([C@H]([C@]3([C@@H]([C@H]2OC(=O)C)O[C@H]4C3=C([C@@H](C4)C5=COC=C5)C)C)CC(=O)OC)C)(C)C=O)OC(=O)C
• InChI: InChI=1S/C36H46O11/c1-10-18(2)33(41)47-27-15-26(44-20(4)38)34(6,17-37)31-30(45-21(5)39)32-36(8,25(35(27,31)7)14-28(40)42-9)29-19(3)23(13-24(29)46-32)22-11-12-43-16-22/h10-12,16-17,23-27,30-32H,13-15H2,1-9H3/b18-10+/t23-,24-,25-,26-,27+,30+,31+,32-,34-,35+,36-/m1/s1
• InChI Key: JNBSJMPPKYBATA-FDLOSACQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₆O₁₁
• Molecular Weight: 654.70 g/mol
• Exact Mass: 654.30401228 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: 3.40

Synonyms

There are no found synonyms.

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.18%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.72%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.90%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	93.15%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.42%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.34%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.87%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.80%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.35%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.33%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.19%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.18%	90.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.37%	89.00%
CHEMBL4208	P20618	Proteasome component C5	87.59%	90.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.25%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	85.58%	94.73%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.09%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.95%	99.17%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	82.55%	90.48%
CHEMBL5028	O14672	ADAM10	81.73%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.92%	92.62%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.10%	94.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.05%	97.14%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 101938464
• LOTUS: LTS0091735
• wikiData: Q105131802