Edulirin A

Details

• Internal ID: 10de4490-cccf-43ff-94f7-b0797516b608
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 5-O-methylated flavonoids
• IUPAC Name: N-[1-[(1R,12R,13S,14R,15S)-1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl]-3-methylbutanamide
• SMILES (Canonical): CC(C)CC(=O)NC1CCCN1C(=O)C2C(C3(C(C2(C4=C(C5=C(C=C4O3)OCO5)OC)O)O)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)O)C6=CC=C(C=C6)OC)C7=CC=CC=C7
• InChI: InChI=1S/C36H40N2O9/c1-20(2)17-27(39)37-26-11-8-16-38(26)33(40)30-28(21-9-6-5-7-10-21)36(22-12-14-23(43-3)15-13-22)34(41)35(30,42)29-24(47-36)18-25-31(32(29)44-4)46-19-45-25/h5-7,9-10,12-15,18,20,26,28,30,34,41-42H,8,11,16-17,19H2,1-4H3,(H,37,39)/t26?,28-,30+,34+,35+,36+/m1/s1
• InChI Key: ADLZFRJWHFEYCQ-FLKKBAACSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₀N₂O₉
• Molecular Weight: 644.70 g/mol
• Exact Mass: 644.27338086 g/mol
• Topological Polar Surface Area (TPSA): 136.00 Ų
• XlogP: 3.90

Synonyms

• CHEMBL503015

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	99.73%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.92%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.33%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.30%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.86%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.99%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.83%	85.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.83%	93.99%
CHEMBL221	P23219	Cyclooxygenase-1	93.26%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.90%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.36%	92.62%
CHEMBL5203	P33316	dUTP pyrophosphatase	91.82%	99.18%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.56%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.96%	95.89%
CHEMBL4208	P20618	Proteasome component C5	90.55%	90.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.93%	97.14%
CHEMBL204	P00734	Thrombin	88.87%	96.01%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.48%	99.23%
CHEMBL226	P30542	Adenosine A1 receptor	87.20%	95.93%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.24%	99.15%
CHEMBL340	P08684	Cytochrome P450 3A4	86.02%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.92%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.82%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.09%	99.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.86%	93.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.68%	96.47%
CHEMBL2535	P11166	Glucose transporter	82.95%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.88%	95.89%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.26%	96.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.91%	93.56%
CHEMBL5028	O14672	ADAM10	80.69%	97.50%

Plants that contains it

• Aglaia edulis

Cross-Links

• PubChem: 16099513
• LOTUS: LTS0053561
• wikiData: Q104909669