[(1S,2S,3S,4R,5R,7R,8R,9S,10S,13R,15S)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-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: d4d4b6c7-56d2-49f7-b18d-2de5bf77f54e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(1S,2S,3S,4R,5R,7R,8R,9S,10S,13R,15S)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-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)O
• 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)O
• InChI: InChI=1S/C34H44O10/c1-9-17(2)31(39)44-25-14-24(37)32(5,16-35)29-28(42-19(4)36)30-34(7,23(33(25,29)6)13-26(38)40-8)27-18(3)21(12-22(27)43-30)20-10-11-41-15-20/h9-11,15-16,21-25,28-30,37H,12-14H2,1-8H3/b17-9+/t21-,22+,23+,24-,25-,28+,29-,30-,32+,33+,34+/m1/s1
• InChI Key: JOVDKZRXWAATEG-XVDBJPKZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₄O₁₀
• Molecular Weight: 612.70 g/mol
• Exact Mass: 612.29344760 g/mol
• Topological Polar Surface Area (TPSA): 139.00 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	98.03%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.41%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.84%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.83%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.83%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.28%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.91%	90.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.71%	94.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	90.93%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.67%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.27%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.56%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.38%	89.00%
CHEMBL4040	P28482	MAP kinase ERK2	88.76%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	87.18%	94.73%
CHEMBL4208	P20618	Proteasome component C5	87.02%	90.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.57%	81.11%
CHEMBL3038469	P24941	CDK2/Cyclin A	85.45%	91.38%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.39%	99.17%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	84.77%	90.48%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.54%	93.00%
CHEMBL5028	O14672	ADAM10	84.49%	97.50%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.60%	87.67%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	81.09%	89.44%

Plants that contains it

• Azadirachta indica
• Melia azedarach

Cross-Links

• PubChem: 163030830
• LOTUS: LTS0252229
• wikiData: Q105132550