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Neomyosuppressin

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 55035379-850a-4712-b225-98d2b4efe990
Taxonomy Organic Polymers > Polypeptides
IUPAC Name (3S)-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILES (Canonical) CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)C(CC3C=NC=N3)NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)N
SMILES (Isomeric) C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1C=NC=N1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)N)O
InChI InChI=1S/C58H86N16O15/c1-29(2)21-38(50(82)66-36(19-14-20-64-58(61)62)49(81)67-37(48(60)80)22-33-15-10-8-11-16-33)68-51(83)39(23-34-17-12-9-13-18-34)71-56(88)46(30(3)4)73-53(85)40(24-35-27-63-28-65-35)69-52(84)41(25-43(76)77)72-57(89)47(31(5)6)74-54(86)42(26-44(78)79)70-55(87)45(59)32(7)75/h8-13,15-18,27-32,35-42,45-47,75H,14,19-26,59H2,1-7H3,(H2,60,80)(H,66,82)(H,67,81)(H,68,83)(H,69,84)(H,70,87)(H,71,88)(H,72,89)(H,73,85)(H,74,86)(H,76,77)(H,78,79)(H4,61,62,64)/t32-,35?,36+,37+,38+,39+,40+,41+,42+,45+,46+,47+/m1/s1
InChI Key NCIJIHOWBUDKGT-DEKUHJIYSA-N
Popularity 16 references in papers

Physical and Chemical Properties

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Molecular Formula C58H86N16O15
Molecular Weight 1247.40 g/mol
Exact Mass 1246.64585610 g/mol
Topological Polar Surface Area (TPSA) 515.00 Ų
XlogP -3.80
Atomic LogP (AlogP) -3.74
H-Bond Acceptor 17
H-Bond Donor 16
Rotatable Bonds 38

Synonyms

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143458-86-0
Dromyosuppressin
Neb-MS
Leucomyosuppressin, 1-L-threonine-
Threonyl-aspartyl-valyl-aspartyl-histidyl-valyl-phenylalanyl-leucyl-arginyl-phenylalanine amide

2D Structure

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2D Structure of Neomyosuppressin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7302 73.02%
Caco-2 - 0.8704 87.04%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6725 67.25%
OATP2B1 inhibitior - 0.8572 85.72%
OATP1B1 inhibitior + 0.8855 88.55%
OATP1B3 inhibitior + 0.9375 93.75%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9136 91.36%
P-glycoprotein inhibitior + 0.7421 74.21%
P-glycoprotein substrate + 0.8785 87.85%
CYP3A4 substrate + 0.7017 70.17%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate - 0.8134 81.34%
CYP3A4 inhibition - 0.7232 72.32%
CYP2C9 inhibition - 0.8464 84.64%
CYP2C19 inhibition - 0.8102 81.02%
CYP2D6 inhibition - 0.8922 89.22%
CYP1A2 inhibition - 0.8794 87.94%
CYP2C8 inhibition + 0.6281 62.81%
CYP inhibitory promiscuity - 0.9434 94.34%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6230 62.30%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.8965 89.65%
Skin irritation - 0.7974 79.74%
Skin corrosion - 0.9329 93.29%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7162 71.62%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5251 52.51%
skin sensitisation - 0.8518 85.18%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.6382 63.82%
Acute Oral Toxicity (c) III 0.6100 61.00%
Estrogen receptor binding + 0.6452 64.52%
Androgen receptor binding + 0.7092 70.92%
Thyroid receptor binding + 0.7062 70.62%
Glucocorticoid receptor binding + 0.7246 72.46%
Aromatase binding + 0.7119 71.19%
PPAR gamma + 0.7238 72.38%
Honey bee toxicity - 0.8143 81.43%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity - 0.4199 41.99%

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
CHEMBL221 P23219 Cyclooxygenase-1 99.83% 90.17%
CHEMBL2581 P07339 Cathepsin D 99.80% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.10% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.04% 96.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.69% 98.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.62% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.47% 93.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.62% 98.05%
CHEMBL1255126 O15151 Protein Mdm4 94.11% 90.20%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 93.52% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.07% 91.11%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 92.37% 97.23%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.25% 97.64%
CHEMBL3776 Q14790 Caspase-8 91.95% 97.06%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.86% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.72% 95.56%
CHEMBL2514 O95665 Neurotensin receptor 2 90.66% 100.00%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 90.22% 88.42%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 90.04% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 89.29% 91.81%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.25% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.84% 95.89%
CHEMBL4444 P04070 Vitamin K-dependent protein C 87.52% 93.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.24% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.20% 90.71%
CHEMBL259 P32245 Melanocortin receptor 4 84.80% 95.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.63% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.62% 86.33%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 84.14% 96.67%
CHEMBL5028 O14672 ADAM10 84.03% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.65% 100.00%
CHEMBL3308 P55212 Caspase-6 83.58% 97.56%
CHEMBL4801 P29466 Caspase-1 83.30% 96.85%
CHEMBL2535 P11166 Glucose transporter 82.77% 98.75%
CHEMBL3891 P07384 Calpain 1 82.43% 93.04%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.05% 96.37%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.38% 95.50%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 80.99% 98.94%

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 197486
LOTUS LTS0136478
wikiData Q105177221