Shurimycin A

Details

• Internal ID: 6ec13f60-22cf-4200-ab5e-96e478d20a49
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 3-[[(10E,12E,18E,20E)-5,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(E)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid
• InChI: InChI=1S/C56H95N3O17/c1-33-18-14-15-22-50(69)75-53(36(4)19-13-11-9-10-12-16-25-59-55(57)58-8)37(5)21-17-20-35(3)52(71)39(7)45(63)27-40(60)26-41(74-51(70)31-49(67)68)28-42-29-47(65)54(72)56(73,76-42)32-48(66)34(2)23-24-43(61)38(6)46(64)30-44(33)62/h9-10,14-15,17-18,20-22,33-34,36-48,52-54,60-66,71-73H,11-13,16,19,23-32H2,1-8H3,(H,67,68)(H3,57,58,59)/b10-9+,18-14+,21-17+,22-15+,35-20+
• InChI Key: LTUWJYTYKHHVPU-IPSANITBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₅N₃O₁₇
• Molecular Weight: 1082.40 g/mol
• Exact Mass: 1081.66614857 g/mol
• Topological Polar Surface Area (TPSA): 352.00 Ų
• XlogP: 4.30

Synonyms

• 3-[[(10E,12E,18E,20E)-5,7,9,23,25,27,31,33,34,35-Decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(E)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid

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	99.66%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	99.37%	96.38%
CHEMBL230	P35354	Cyclooxygenase-2	97.66%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.80%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.97%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.76%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.76%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.50%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.56%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.12%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	92.01%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.85%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.72%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.01%	96.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.98%	95.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.23%	94.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.90%	93.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.60%	96.90%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.84%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.60%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.58%	96.77%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	86.39%	87.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.78%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.49%	89.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.19%	94.08%
CHEMBL2514	O95665	Neurotensin receptor 2	85.01%	100.00%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	84.05%	97.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.70%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	81.72%	90.17%
CHEMBL5028	O14672	ADAM10	81.65%	97.50%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.03%	92.32%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10441183
• LOTUS: LTS0122566
• wikiData: Q77423969