2-[[16-[[2-[2-[[18-[(2-amino-3-hydroxypropanoyl)amino]-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclononadecane-3-carbonyl]amino]but-2-enoylamino]-4-methylpentanoyl]amino]-13,34,37-tri(butan-2-yl)-10-(2-carboxyethyl)-24-methyl-3,6,9,12,15,22,25,32,35,38-decaoxo-7-(sulfanylmethyl)-19,29-dithia-2,5,8,11,14,23,26,33,36,39-decazabicyclo[19.10.8]nonatriacontane-27-carbonyl]amino]-5-carbamimidamidopentanoic acid
| Internal ID | 68761f2d-9466-4a66-a032-ce1a30058de6 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | 2-[[16-[[2-[2-[[18-[(2-amino-3-hydroxypropanoyl)amino]-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclononadecane-3-carbonyl]amino]but-2-enoylamino]-4-methylpentanoyl]amino]-13,34,37-tri(butan-2-yl)-10-(2-carboxyethyl)-24-methyl-3,6,9,12,15,22,25,32,35,38-decaoxo-7-(sulfanylmethyl)-19,29-dithia-2,5,8,11,14,23,26,33,36,39-decazabicyclo[19.10.8]nonatriacontane-27-carbonyl]amino]-5-carbamimidamidopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C92H145N25O26S4/c1-13-45(9)70-88(139)105-54(23-24-69(122)123)78(129)110-62(38-144)76(127)99-34-67(120)101-55-25-28-145-40-64(86(137)106-57(91(142)143)22-19-27-96-92(94)95)111-73(124)48(12)100-84(135)63(114-89(140)71(46(10)14-2)117-90(141)72(47(11)15-3)116-79(55)130)39-146-29-26-56(80(131)115-70)104-81(132)58(30-43(5)6)107-77(128)52(16-4)103-85(136)66-42-147-41-65(112-74(125)51(93)36-118)87(138)109-61(37-119)75(126)98-35-68(121)102-60(32-49-33-97-53-21-18-17-20-50(49)53)83(134)108-59(31-44(7)8)82(133)113-66/h16-18,20-21,33,43-48,51,54-66,70-72,97,118-119,144H,13-15,19,22-32,34-42,93H2,1-12H3,(H,98,126)(H,99,127)(H,100,135)(H,101,120)(H,102,121)(H,103,136)(H,104,132)(H,105,139)(H,106,137)(H,107,128)(H,108,134)(H,109,138)(H,110,129)(H,111,124)(H,112,125)(H,113,133)(H,114,140)(H,115,131)(H,116,130)(H,117,141)(H,122,123)(H,142,143)(H4,94,95,96) |
| InChI Key | MTKXZQFBKJNJJF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C92H145N25O26S4 |
| Molecular Weight | 2145.60 g/mol |
| Exact Mass | 2143.9675445 g/mol |
| Topological Polar Surface Area (TPSA) | 878.00 Ų |
| XlogP | -2.70 |
| Atomic LogP (AlogP) | -7.07 |
| H-Bond Acceptor | 30 |
| H-Bond Donor | 30 |
| Rotatable Bonds | 33 |
| There are no found synonyms. |
![2D Structure of 2-[[16-[[2-[2-[[18-[(2-amino-3-hydroxypropanoyl)amino]-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclononadecane-3-carbonyl]amino]but-2-enoylamino]-4-methylpentanoyl]amino]-13,34,37-tri(butan-2-yl)-10-(2-carboxyethyl)-24-methyl-3,6,9,12,15,22,25,32,35,38-decaoxo-7-(sulfanylmethyl)-19,29-dithia-2,5,8,11,14,23,26,33,36,39-decazabicyclo[19.10.8]nonatriacontane-27-carbonyl]amino]-5-carbamimidamidopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4e7bb180-86ef-11ee-a85a-872944549234.jpg "2D Structure of 2-[[16-[[2-[2-[[18-[(2-amino-3-hydroxypropanoyl)amino]-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclononadecane-3-carbonyl]amino]but-2-enoylamino]-4-methylpentanoyl]amino]-13,34,37-tri(butan-2-yl)-10-(2-carboxyethyl)-24-methyl-3,6,9,12,15,22,25,32,35,38-decaoxo-7-(sulfanylmethyl)-19,29-dithia-2,5,8,11,14,23,26,33,36,39-decazabicyclo[19.10.8]nonatriacontane-27-carbonyl]amino]-5-carbamimidamidopentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9290 | 92.90% |
| Caco-2 | - | 0.8597 | 85.97% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5410 | 54.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8063 | 80.63% |
| OATP1B3 inhibitior | + | 0.9363 | 93.63% |
| MATE1 inhibitior | - | 0.7255 | 72.55% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9596 | 95.96% |
| P-glycoprotein inhibitior | + | 0.7417 | 74.17% |
| P-glycoprotein substrate | + | 0.8748 | 87.48% |
| CYP3A4 substrate | + | 0.7610 | 76.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8430 | 84.30% |
| CYP3A4 inhibition | - | 0.8668 | 86.68% |
| CYP2C9 inhibition | - | 0.8168 | 81.68% |
| CYP2C19 inhibition | - | 0.7803 | 78.03% |
| CYP2D6 inhibition | - | 0.8981 | 89.81% |
| CYP1A2 inhibition | - | 0.7946 | 79.46% |
| CYP2C8 inhibition | + | 0.8512 | 85.12% |
| CYP inhibitory promiscuity | - | 0.9340 | 93.40% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5629 | 56.29% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.8952 | 89.52% |
| Skin irritation | - | 0.7596 | 75.96% |
| Skin corrosion | - | 0.9182 | 91.82% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7165 | 71.65% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5466 | 54.66% |
| skin sensitisation | - | 0.8264 | 82.64% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8280 | 82.80% |
| Acute Oral Toxicity (c) | III | 0.5692 | 56.92% |
| Estrogen receptor binding | - | 0.6122 | 61.22% |
| Androgen receptor binding | + | 0.7460 | 74.60% |
| Thyroid receptor binding | + | 0.8315 | 83.15% |
| Glucocorticoid receptor binding | + | 0.8579 | 85.79% |
| Aromatase binding | + | 0.8338 | 83.38% |
| PPAR gamma | + | 0.7743 | 77.43% |
| Honey bee toxicity | - | 0.6109 | 61.09% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9273 | 92.73% |
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 | 99.93% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.89% | 83.82% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 99.87% | 93.10% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.80% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.65% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.35% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.26% | 96.61% |
| CHEMBL2821 | P00748 | Coagulation factor XII | 98.57% | 96.21% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 98.35% | 90.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 98.21% | 94.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 98.04% | 96.47% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 97.96% | 96.67% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 97.95% | 97.23% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 97.67% | 88.42% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 97.51% | 96.11% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 97.23% | 92.32% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.21% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.03% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.62% | 90.08% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 96.48% | 91.81% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.24% | 97.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.23% | 98.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.01% | 97.64% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 95.70% | 88.56% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 95.63% | 95.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 95.45% | 98.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 95.34% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 95.32% | 96.90% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.90% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.87% | 95.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 94.13% | 99.35% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.08% | 99.23% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 94.04% | 83.10% |
| CHEMBL1980 | Q14524 | Sodium channel protein type V alpha subunit | 93.87% | 92.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.73% | 97.14% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 93.28% | 85.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.93% | 98.03% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 92.33% | 95.50% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.30% | 90.20% |
| CHEMBL4071 | P08311 | Cathepsin G | 91.85% | 94.64% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.56% | 94.08% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.26% | 95.71% |
| CHEMBL1628481 | P35414 | Apelin receptor | 90.70% | 97.89% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 90.40% | 96.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.29% | 100.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 89.18% | 98.24% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.50% | 98.59% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.73% | 94.23% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 87.57% | 98.94% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.44% | 94.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.24% | 93.03% |
| CHEMBL228 | P31645 | Serotonin transporter | 86.65% | 95.51% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.81% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.43% | 94.45% |
| CHEMBL1949 | P62937 | Cyclophilin A | 85.12% | 98.57% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.08% | 97.29% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 83.85% | 90.71% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 83.68% | 88.10% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.63% | 96.21% |
| CHEMBL5028 | O14672 | ADAM10 | 83.51% | 97.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.46% | 95.83% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.39% | 89.00% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 82.92% | 94.00% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 82.57% | 88.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.39% | 89.62% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.10% | 96.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.81% | 90.24% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.50% | 95.00% |
| CHEMBL1981 | P06213 | Insulin receptor | 81.15% | 97.37% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.07% | 82.86% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 81.06% | 99.09% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 81.01% | 94.36% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 80.84% | 96.31% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 80.73% | 100.00% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 80.56% | 89.92% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.38% | 95.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.29% | 95.58% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.02% | 96.00% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 162935467 |
| LOTUS | LTS0056389 |
| wikiData | Q104172051 |