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Necthreonin D

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 b9339787-f6a7-479a-8ae5-c9384e12cf98
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-1-[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]-N-[(2S)-1-[[(2S)-1-[[2-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H93N11O13/c1-17-30(9)40(60-43(69)32(11)54-42(68)31(10)55-44(70)36(23-28(5)6)56-34(13)66)48(74)61-51(14,15)50(76)63-21-19-20-38(63)46(72)58-37(24-29(7)8)45(71)62-52(16,18-2)49(75)53-25-39(67)59-41(33(12)65)47(73)57-35(26-64)22-27(3)4/h27-33,35-38,40-41,64-65H,17-26H2,1-16H3,(H,53,75)(H,54,68)(H,55,70)(H,56,66)(H,57,73)(H,58,72)(H,59,67)(H,60,69)(H,61,74)(H,62,71)/t30-,31-,32-,33+,35-,36-,37-,38-,40-,41-,52-/m0/s1
InChI Key YPXZPIGWQIPLFY-SBWGTBJRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C52H93N11O13
Molecular Weight 1080.40 g/mol
Exact Mass 1079.69543206 g/mol
Topological Polar Surface Area (TPSA) 352.00 Ų
XlogP 2.20
Atomic LogP (AlogP) -0.72
H-Bond Acceptor 13
H-Bond Donor 12
Rotatable Bonds 31

Synonyms

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RefChem:164973
(2S)-1-(2-(((2S,3S)-2-(((2S)-2-(((2S)-2-(((2S)-2-acetamido-4-methylpentanoyl)amino)propanoyl)amino)propanoyl)amino)-3-methylpentanoyl)amino)-2-methylpropanoyl)-N-((2S)-1-(((2S)-1-((2-(((2S,3R)-3-hydroxy-1-(((2S)-1-hydroxy-4-methylpentan-2-yl)amino)-1-oxobutan-2-yl)amino)-2-oxoethyl)amino)-2-methyl-1-oxobutan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)pyrrolidine-2-carboxamide
(2S)-1-[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]-N-[(2S)-1-[[(2S)-1-[[2-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
(2S)-N-((1S)-1-(((((1S,2R)-2-hydroxy-1-(((2S)-1-hydroxy-4-methylpentan-2-yl)-C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl)methyl)-C-hydroxycarbonimidoyl)-1-methylpropyl)-2-((hydroxy((2S)-1-(2-(((2S,3S)-1-hydroxy-2-(((2S)-1-hydroxy-2-(((2S)-1-hydroxy-2-(((2S)-1-hydroxy-2-((1-hydroxyethylidene)amino)-4-methylpentylidene)amino)propylidene)amino)propylidene)amino)-3-methylpentylidene)amino)-2-methylpropanoyl)pyrrolidin-2-yl)methylidene)amino)-4-methylpentanimidate
(2S)-N-[(1S)-1-[({[(1S,2R)-2-hydroxy-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-1-methylpropyl]-2-({hydroxy[(2S)-1-(2-{[(2S,3S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-4-methylpentylidene]amino}propylidene]amino}propylidene]amino}-3-methylpentylidene]amino}-2-methylpropanoyl)pyrrolidin-2-yl]methylidene}amino)-4-methylpentanimidate
CHEBI:215111

2D Structure

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2D Structure of Necthreonin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7044 70.44%
Caco-2 - 0.8595 85.95%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5045 50.45%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8553 85.53%
OATP1B3 inhibitior + 0.9214 92.14%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9417 94.17%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.8572 85.72%
CYP3A4 substrate + 0.7272 72.72%
CYP2C9 substrate - 0.7982 79.82%
CYP2D6 substrate - 0.8357 83.57%
CYP3A4 inhibition - 0.7980 79.80%
CYP2C9 inhibition - 0.8917 89.17%
CYP2C19 inhibition - 0.8000 80.00%
CYP2D6 inhibition - 0.8901 89.01%
CYP1A2 inhibition - 0.9193 91.93%
CYP2C8 inhibition + 0.5799 57.99%
CYP inhibitory promiscuity - 0.9307 93.07%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6186 61.86%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.8975 89.75%
Skin irritation - 0.7882 78.82%
Skin corrosion - 0.9000 90.00%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3821 38.21%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.5834 58.34%
skin sensitisation - 0.8802 88.02%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.4668 46.68%
Acute Oral Toxicity (c) III 0.6426 64.26%
Estrogen receptor binding + 0.7382 73.82%
Androgen receptor binding + 0.7136 71.36%
Thyroid receptor binding + 0.5761 57.61%
Glucocorticoid receptor binding + 0.6324 63.24%
Aromatase binding + 0.6955 69.55%
PPAR gamma + 0.7730 77.30%
Honey bee toxicity - 0.7735 77.35%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity - 0.6071 60.71%

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
CHEMBL2581 P07339 Cathepsin D 99.94% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.42% 96.61%
CHEMBL230 P35354 Cyclooxygenase-2 99.27% 89.63%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 98.94% 98.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.59% 97.25%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 98.20% 98.33%
CHEMBL1914 P06276 Butyrylcholinesterase 98.19% 95.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.59% 96.09%
CHEMBL2514 O95665 Neurotensin receptor 2 96.63% 100.00%
CHEMBL4625 Q07817 Apoptosis regulator Bcl-X 96.44% 99.77%
CHEMBL237 P41145 Kappa opioid receptor 96.43% 98.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.34% 93.56%
CHEMBL220 P22303 Acetylcholinesterase 96.22% 94.45%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 96.01% 100.00%
CHEMBL3176 O43603 Galanin receptor 2 95.67% 98.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 95.29% 97.14%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 94.88% 95.52%
CHEMBL4123 P30989 Neurotensin receptor 1 94.52% 96.67%
CHEMBL340 P08684 Cytochrome P450 3A4 94.51% 91.19%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 94.36% 97.50%
CHEMBL4588 P22894 Matrix metalloproteinase 8 94.31% 94.66%
CHEMBL321 P14780 Matrix metalloproteinase 9 93.96% 92.12%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 93.91% 95.71%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 93.57% 97.43%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.41% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.12% 97.29%
CHEMBL2664 P23526 Adenosylhomocysteinase 92.09% 86.67%
CHEMBL259 P32245 Melanocortin receptor 4 91.99% 95.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.92% 96.47%
CHEMBL4801 P29466 Caspase-1 91.55% 96.85%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 91.51% 96.67%
CHEMBL333 P08253 Matrix metalloproteinase-2 90.80% 96.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.74% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.63% 96.90%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.49% 96.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.36% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.08% 96.95%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.88% 93.10%
CHEMBL1873 P00750 Tissue-type plasminogen activator 89.62% 93.33%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 89.56% 97.47%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 89.03% 95.36%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.90% 97.64%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 88.78% 88.42%
CHEMBL3437 Q16853 Amine oxidase, copper containing 88.62% 94.00%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 88.52% 83.14%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 88.36% 96.03%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 87.45% 97.50%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 87.35% 97.23%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.25% 94.33%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.08% 90.93%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.95% 82.38%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 86.74% 96.67%
CHEMBL3691 Q13822 Autotaxin 86.57% 96.39%
CHEMBL206 P03372 Estrogen receptor alpha 86.54% 97.64%
CHEMBL236 P41143 Delta opioid receptor 85.99% 99.35%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 85.57% 92.38%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 85.43% 81.29%
CHEMBL255 P29275 Adenosine A2b receptor 84.96% 98.59%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 84.82% 92.80%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.74% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.73% 98.05%
CHEMBL1075317 P61964 WD repeat-containing protein 5 84.25% 96.33%
CHEMBL4461 Q9NTG7 NAD-dependent deacetylase sirtuin 3 84.24% 94.36%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.00% 90.08%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.59% 93.04%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.39% 95.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.37% 96.37%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.20% 95.83%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.09% 95.17%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 82.75% 89.33%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.87% 90.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.85% 90.71%
CHEMBL283 P08254 Matrix metalloproteinase 3 81.67% 97.29%
CHEMBL3202 P48147 Prolyl endopeptidase 81.57% 90.65%
CHEMBL4015 P41597 C-C chemokine receptor type 2 80.97% 98.57%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.62% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.32% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.11% 99.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139590864
LOTUS LTS0233876
wikiData Q105352062