Putisolvin I

Details

• Internal ID: b139ed1a-691c-4117-a0e9-e7c4cd10b0f8
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 5-[[1-[[1-[[5-amino-1-[[3-hydroxy-1-[[1-[[1-[[3-(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11-tetraoxo-6-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-(hexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid
• InChI: InChI=1S/C65H113N13O19/c1-16-19-20-21-48(82)67-41(26-32(4)5)56(87)68-40(23-25-49(83)84)54(85)70-43(28-34(8)9)58(89)77-52(37(14)17-2)63(94)69-39(22-24-47(66)81)55(86)72-44(29-79)59(90)76-51(36(12)13)62(93)78-53(38(15)18-3)64(95)74-46-31-97-65(96)45(30-80)73-61(92)50(35(10)11)75-57(88)42(27-33(6)7)71-60(46)91/h32-46,50-53,79-80H,16-31H2,1-15H3,(H2,66,81)(H,67,82)(H,68,87)(H,69,94)(H,70,85)(H,71,91)(H,72,86)(H,73,92)(H,74,95)(H,75,88)(H,76,90)(H,77,89)(H,78,93)(H,83,84)
• InChI Key: ATBTWVUHMOVISW-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₅H₁₁₃N₁₃O₁₉
• Molecular Weight: 1380.70 g/mol
• Exact Mass: 1379.82756843 g/mol
• Topological Polar Surface Area (TPSA): 496.00 Ų
• XlogP: 3.70

Synonyms

• RefChem:930298
• 5-((1-((1-((5-amino-1-((3-hydroxy-1-((1-((1-((3-(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11-tetraoxo-6-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-12-yl)amino)-3-methyl-1-oxopentan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)amino)-1-oxopropan-2-yl)amino)-1,5-dioxopentan-2-yl)amino)-3-methyl-1-oxopentan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)amino)-4-((2-(hexanoylamino)-4-methylpentanoyl)amino)-5-oxopentanoic acid
• SCHEMBL29617189
• CHEBI:219792
• Spectra matches to compound Putisolvin

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
CHEMBL2581	P07339	Cathepsin D	99.90%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.83%	96.61%
CHEMBL220	P22303	Acetylcholinesterase	99.36%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.23%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.97%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.99%	96.47%
CHEMBL230	P35354	Cyclooxygenase-2	96.89%	89.63%
CHEMBL4588	P22894	Matrix metalloproteinase 8	96.79%	94.66%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.33%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.13%	97.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	95.97%	97.23%
CHEMBL4801	P29466	Caspase-1	95.63%	96.85%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	95.57%	88.42%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	95.55%	96.11%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	95.32%	95.00%
CHEMBL299	P17252	Protein kinase C alpha	95.20%	98.03%
CHEMBL3776	Q14790	Caspase-8	95.01%	97.06%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.94%	91.11%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	94.71%	98.94%
CHEMBL259	P32245	Melanocortin receptor 4	93.59%	95.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.91%	90.71%
CHEMBL236	P41143	Delta opioid receptor	92.88%	99.35%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	92.74%	92.32%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.71%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.69%	94.45%
CHEMBL2094135	Q96BI3	Gamma-secretase	92.50%	98.05%
CHEMBL2514	O95665	Neurotensin receptor 2	92.44%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	92.19%	89.50%
CHEMBL4072	P07858	Cathepsin B	91.91%	93.67%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	91.62%	98.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	91.27%	96.90%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.84%	95.50%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.64%	90.08%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	90.52%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.48%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	90.43%	95.71%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	90.08%	95.20%
CHEMBL340	P08684	Cytochrome P450 3A4	89.20%	91.19%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.61%	97.64%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.29%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.94%	97.14%
CHEMBL4040	P28482	MAP kinase ERK2	86.54%	83.82%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.25%	100.00%
CHEMBL4581	P52732	Kinesin-like protein 1	86.10%	93.18%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	86.06%	97.50%
CHEMBL1801	P00747	Plasminogen	85.82%	92.44%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.49%	91.81%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	85.45%	94.55%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	85.40%	93.85%
CHEMBL1937	Q92769	Histone deacetylase 2	84.97%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.80%	97.25%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.69%	92.08%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.45%	97.29%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.56%	95.56%
CHEMBL1075317	P61964	WD repeat-containing protein 5	82.93%	96.33%
CHEMBL4374	Q9Y5X4	Photoreceptor-specific nuclear receptor	82.79%	85.00%
CHEMBL1781	P11387	DNA topoisomerase I	82.74%	97.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.52%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	80.38%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588800
• LOTUS: LTS0103454
• wikiData: Q103816406