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Mitsoamide

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 cac26a4a-509a-4582-b05f-156bf467b7f8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name methyl (2S,3S)-2-[[(2R)-2-[2-[[(2S,3S)-2-[[(2S)-2-[[9-[[6-amino-7-oxo-7-(piperidin-2-ylamino)heptyl]amino]-3,7-dimethoxy-5-methyl-9-oxononanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-3-phenylpropanoyl]-methylamino]-3-methylpentanoate
SMILES (Canonical) CCC(C)C(C(=O)NC(C)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C)C(C(C)CC)C(=O)OC)NC(=O)C(C(C)C)NC(=O)CC(CC(C)CC(CC(=O)NCCCCCC(C(=O)NC2CCCCN2)N)OC)OC
SMILES (Isomeric) CC[C@H](C)[C@@H](C(=O)NC(C)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)OC)NC(=O)[C@H](C(C)C)NC(=O)CC(CC(C)CC(CC(=O)NCCCCCC(C(=O)NC2CCCCN2)N)OC)OC
InChI InChI=1S/C55H95N9O11/c1-13-36(6)48(53(70)59-38(8)50(67)60-43(31-39-23-17-15-18-24-39)54(71)64(9)49(37(7)14-2)55(72)75-12)63-52(69)47(34(3)4)62-46(66)33-41(74-11)30-35(5)29-40(73-10)32-45(65)58-28-21-16-19-25-42(56)51(68)61-44-26-20-22-27-57-44/h15,17-18,23-24,34-38,40-44,47-49,57H,13-14,16,19-22,25-33,56H2,1-12H3,(H,58,65)(H,59,70)(H,60,67)(H,61,68)(H,62,66)(H,63,69)/t35?,36-,37-,38?,40?,41?,42?,43+,44?,47-,48-,49-/m0/s1
InChI Key OCWCDHLQBIMUAZ-NRRJZDTMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H95N9O11
Molecular Weight 1058.40 g/mol
Exact Mass 1057.71510488 g/mol
Topological Polar Surface Area (TPSA) 278.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 3.38
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 35

Synonyms

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DTXSID201047203

2D Structure

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2D Structure of Mitsoamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8300 83.00%
Caco-2 - 0.8609 86.09%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.5333 53.33%
OATP2B1 inhibitior - 0.8583 85.83%
OATP1B1 inhibitior + 0.8473 84.73%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9840 98.40%
P-glycoprotein inhibitior + 0.7456 74.56%
P-glycoprotein substrate + 0.8816 88.16%
CYP3A4 substrate + 0.7499 74.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8087 80.87%
CYP3A4 inhibition - 0.5558 55.58%
CYP2C9 inhibition - 0.7081 70.81%
CYP2C19 inhibition - 0.6973 69.73%
CYP2D6 inhibition - 0.8119 81.19%
CYP1A2 inhibition - 0.8917 89.17%
CYP2C8 inhibition + 0.6959 69.59%
CYP inhibitory promiscuity - 0.8962 89.62%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6319 63.19%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.8989 89.89%
Skin irritation - 0.7909 79.09%
Skin corrosion - 0.9307 93.07%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6625 66.25%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.8798 87.98%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7161 71.61%
Acute Oral Toxicity (c) III 0.6814 68.14%
Estrogen receptor binding + 0.7956 79.56%
Androgen receptor binding + 0.7307 73.07%
Thyroid receptor binding + 0.5718 57.18%
Glucocorticoid receptor binding + 0.7182 71.82%
Aromatase binding + 0.6749 67.49%
PPAR gamma + 0.8029 80.29%
Honey bee toxicity - 0.7360 73.60%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.6807 68.07%

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 99.98% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.20% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 98.94% 90.17%
CHEMBL3837 P07711 Cathepsin L 98.68% 96.61%
CHEMBL2179 P04062 Beta-glucocerebrosidase 98.05% 85.31%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 97.99% 98.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.24% 97.09%
CHEMBL2514 O95665 Neurotensin receptor 2 97.03% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.60% 99.17%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 95.35% 97.23%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 95.31% 97.21%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.14% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.71% 93.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.99% 98.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.49% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 92.19% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 91.53% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.05% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 90.82% 91.19%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 90.22% 91.81%
CHEMBL236 P41143 Delta opioid receptor 90.20% 99.35%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.19% 97.64%
CHEMBL5028 O14672 ADAM10 88.56% 97.50%
CHEMBL3776 Q14790 Caspase-8 88.38% 97.06%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 88.11% 96.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.00% 90.08%
CHEMBL2664 P23526 Adenosylhomocysteinase 87.61% 86.67%
CHEMBL249 P25103 Neurokinin 1 receptor 87.51% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.79% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.25% 96.95%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 85.19% 82.86%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 85.13% 96.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.96% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.89% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.41% 97.14%
CHEMBL1255126 O15151 Protein Mdm4 84.02% 90.20%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.73% 96.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.54% 93.03%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.41% 95.50%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 82.55% 89.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.80% 97.50%
CHEMBL3891 P07384 Calpain 1 81.68% 93.04%
CHEMBL4801 P29466 Caspase-1 81.58% 96.85%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.81% 100.00%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 80.60% 95.48%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.59% 94.08%
CHEMBL4581 P52732 Kinesin-like protein 1 80.24% 93.18%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.12% 95.89%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 80.05% 96.67%

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 139587492
LOTUS LTS0134598
wikiData Q77567487