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Leucinostatin

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 58523c9b-05c7-43e3-a7d1-f0b50ce9e919
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S,4S)-N-[(2S,4S)-1-[[(2S,3R)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(E,4R)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C62H111N11O13/c1-21-38(9)23-24-49(77)73-33-40(11)31-47(73)55(82)66-46(30-39(10)29-43(75)32-42(74)22-2)53(80)68-50(51(78)37(7)8)56(83)70-61(15,16)58(85)67-44(27-35(3)4)52(79)65-45(28-36(5)6)54(81)69-62(17,18)59(86)71-60(13,14)57(84)63-26-25-48(76)64-41(12)34-72(19)20/h23-24,35-41,43-47,50-51,75,78H,21-22,25-34H2,1-20H3,(H,63,84)(H,64,76)(H,65,79)(H,66,82)(H,67,85)(H,68,80)(H,69,81)(H,70,83)(H,71,86)/b24-23+/t38-,39-,40+,41+,43?,44+,45+,46+,47+,50+,51-/m1/s1
InChI Key FOAIGCPESMNWQP-QJMNAQKNSA-N
Popularity 41 references in papers

Physical and Chemical Properties

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Molecular Formula C62H111N11O13
Molecular Weight 1218.60 g/mol
Exact Mass 1217.83628264 g/mol
Topological Polar Surface Area (TPSA) 343.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 2.28
H-Bond Acceptor 14
H-Bond Donor 11
Rotatable Bonds 37

Synonyms

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DTXSID901054994
(2S)-N-((2S)-1-(((2S)-1-((1-(((2S)-1-(((2S)-1-((1-((1-((4-amino-4-oxobutyl)amino)-2-methyl-1-oxopropan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)amino)-3-hydroxy-4-methyl-1-oxopentan-2-yl)amino)-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl)-4-methyl-1-((E,4S)-4-methylhex-2-enoyl)pyrrolidine-2-carboxamide
(2S,4S)-N-((2S,4S)-1-(((2S,3R)-1-((1-(((2S)-1-(((2S)-1-((1-((1-((3-(((2S)-1-(dimethylamino)propan-2-yl)amino)-3-oxopropyl)amino)-2-methyl-1-oxopropan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)amino)-3-hydroxy-4-methyl-1-oxopentan-2-yl)amino)-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl)-4-methyl-1-((E,4R)-4-methylhex-2-enoyl)pyrrolidine-2-carboxamide
39405-64-6
Leucinostatin
Leucinostatin A M+H
CHEBI:218242

2D Structure

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2D Structure of Leucinostatin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7359 73.59%
Caco-2 - 0.8615 86.15%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5175 51.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8245 82.45%
OATP1B3 inhibitior + 0.9007 90.07%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9480 94.80%
P-glycoprotein inhibitior + 0.7427 74.27%
P-glycoprotein substrate + 0.8621 86.21%
CYP3A4 substrate + 0.7494 74.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8239 82.39%
CYP3A4 inhibition - 0.8961 89.61%
CYP2C9 inhibition - 0.8766 87.66%
CYP2C19 inhibition - 0.8416 84.16%
CYP2D6 inhibition - 0.9096 90.96%
CYP1A2 inhibition - 0.8994 89.94%
CYP2C8 inhibition + 0.7079 70.79%
CYP inhibitory promiscuity - 0.9844 98.44%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6151 61.51%
Eye corrosion - 0.9836 98.36%
Eye irritation - 0.8965 89.65%
Skin irritation - 0.7765 77.65%
Skin corrosion - 0.8632 86.32%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6973 69.73%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5677 56.77%
skin sensitisation - 0.8703 87.03%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7045 70.45%
Acute Oral Toxicity (c) III 0.6500 65.00%
Estrogen receptor binding + 0.6530 65.30%
Androgen receptor binding + 0.7241 72.41%
Thyroid receptor binding + 0.6306 63.06%
Glucocorticoid receptor binding + 0.7309 73.09%
Aromatase binding + 0.7241 72.41%
PPAR gamma + 0.8020 80.20%
Honey bee toxicity - 0.6662 66.62%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5124 51.24%
Fish aquatic toxicity - 0.4042 40.42%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3837 P07711 Cathepsin L 99.92% 96.61%
CHEMBL2581 P07339 Cathepsin D 99.86% 98.95%
CHEMBL4801 P29466 Caspase-1 98.85% 96.85%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.22% 96.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 97.92% 98.33%
CHEMBL4072 P07858 Cathepsin B 97.50% 93.67%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.35% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.92% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 96.41% 90.17%
CHEMBL237 P41145 Kappa opioid receptor 96.11% 98.10%
CHEMBL2094135 Q96BI3 Gamma-secretase 96.01% 98.05%
CHEMBL2514 O95665 Neurotensin receptor 2 95.88% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 95.41% 93.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.30% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.41% 90.71%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 94.27% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 94.15% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.84% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.66% 97.14%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 92.63% 98.94%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.59% 97.21%
CHEMBL236 P41143 Delta opioid receptor 92.32% 99.35%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 92.26% 97.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.04% 90.08%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 91.80% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 91.64% 91.19%
CHEMBL283 P08254 Matrix metalloproteinase 3 91.52% 97.29%
CHEMBL255 P29275 Adenosine A2b receptor 91.05% 98.59%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.60% 85.31%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.57% 97.29%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 90.34% 97.50%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 90.26% 95.52%
CHEMBL3468 P55210 Caspase-7 90.25% 95.68%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.25% 100.00%
CHEMBL4123 P30989 Neurotensin receptor 1 90.15% 96.67%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.13% 89.34%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.12% 96.77%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.05% 96.90%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 89.67% 97.47%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 89.66% 95.36%
CHEMBL4015 P41597 C-C chemokine receptor type 2 89.54% 98.57%
CHEMBL3776 Q14790 Caspase-8 89.50% 97.06%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 89.49% 95.27%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.26% 96.00%
CHEMBL3238 P23786 Carnitine palmitoyltransferase 2 89.13% 94.05%
CHEMBL206 P03372 Estrogen receptor alpha 88.89% 97.64%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.87% 89.05%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.59% 89.50%
CHEMBL228 P31645 Serotonin transporter 87.79% 95.51%
CHEMBL226 P30542 Adenosine A1 receptor 87.62% 95.93%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.30% 92.86%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.07% 89.00%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 86.73% 81.88%
CHEMBL2996 Q05655 Protein kinase C delta 86.65% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.26% 91.11%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.95% 85.11%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 85.81% 93.85%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 85.26% 99.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.89% 99.23%
CHEMBL321 P14780 Matrix metalloproteinase 9 84.75% 92.12%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.70% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.46% 95.89%
CHEMBL5028 O14672 ADAM10 83.44% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.35% 100.00%
CHEMBL3176 O43603 Galanin receptor 2 82.88% 98.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.88% 94.33%
CHEMBL299 P17252 Protein kinase C alpha 82.42% 98.03%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.92% 96.33%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 81.68% 96.67%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.60% 91.24%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.43% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.17% 97.09%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 80.65% 92.80%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 80.53% 92.38%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.16% 96.37%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 101278422
LOTUS LTS0244952
wikiData Q104998637