edulirin A 10-O-acetate

Details

• Internal ID: a1b0028d-f2b7-4c8f-b022-97da7208d76a
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 5-O-methylated flavonoids
• IUPAC Name: [(1R,12R,13S,14R,15S)-1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-14-[2-(3-methylbutanoylamino)pyrrolidine-1-carbonyl]-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-15-yl] acetate
• SMILES (Canonical): CC(C)CC(=O)NC1CCCN1C(=O)C2C(C3(C(C2(C4=C(C5=C(C=C4O3)OCO5)OC)O)OC(=O)C)C6=CC=C(C=C6)OC)C7=CC=CC=C7
• SMILES (Isomeric): CC(C)CC(=O)NC1CCCN1C(=O)[C@@H]2[C@H]([C@]3([C@H]([C@@]2(C4=C(C5=C(C=C4O3)OCO5)OC)O)OC(=O)C)C6=CC=C(C=C6)OC)C7=CC=CC=C7
• InChI: InChI=1S/C38H42N2O10/c1-21(2)18-29(42)39-28-12-9-17-40(28)35(43)32-30(23-10-7-6-8-11-23)38(24-13-15-25(45-4)16-14-24)36(49-22(3)41)37(32,44)31-26(50-38)19-27-33(34(31)46-5)48-20-47-27/h6-8,10-11,13-16,19,21,28,30,32,36,44H,9,12,17-18,20H2,1-5H3,(H,39,42)/t28?,30-,32+,36+,37+,38+/m1/s1
• InChI Key: CKBNTTYCPYJUBL-HMVMMOFVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₂N₂O₁₀
• Molecular Weight: 686.70 g/mol
• Exact Mass: 686.28394554 g/mol
• Topological Polar Surface Area (TPSA): 142.00 Ų
• XlogP: 4.50

Synonyms

• CHEMBL509574

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	99.72%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.04%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.96%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.48%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.78%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.88%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.57%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.80%	96.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	92.73%	99.18%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.52%	92.62%
CHEMBL204	P00734	Thrombin	92.01%	96.01%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.10%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.21%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.19%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	89.39%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.05%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.07%	97.14%
CHEMBL4208	P20618	Proteasome component C5	88.04%	90.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.99%	93.99%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	87.61%	89.44%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	86.33%	96.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.78%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.68%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.12%	89.00%
CHEMBL5028	O14672	ADAM10	85.01%	97.50%
CHEMBL2535	P11166	Glucose transporter	84.98%	98.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.97%	93.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.36%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.96%	99.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.92%	96.47%

Plants that contains it

• Aglaia edulis

Cross-Links

• PubChem: 16099507
• LOTUS: LTS0024703
• wikiData: Q104962089