6-Amino-2-[[9-(4-aminobutyl)-15-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-3-ethylidene-14-(2-methylpropyl)-2,5,13,16-tetraoxo-9-thia-1,4,12,15-tetrazabicyclo[15.3.0]icosane-11-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]but-2-enoylamino]-3-hydroxybutanoyl]amino]-6,12-di(butan-2-yl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]hexanoic acid
| Internal ID | 8e91d99b-72fe-4912-8502-5e486198d638 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | 6-amino-2-[[9-(4-aminobutyl)-15-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-3-ethylidene-14-(2-methylpropyl)-2,5,13,16-tetraoxo-9-thia-1,4,12,15-tetrazabicyclo[15.3.0]icosane-11-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]but-2-enoylamino]-3-hydroxybutanoyl]amino]-6,12-di(butan-2-yl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]hexanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C92H158N22O22S2/c1-20-50(15)70(111-89(132)73(53(18)23-4)112-86(129)69(49(13)14)107-67(117)42-96-84(127)68(48(11)12)108-81(124)62-43-137-38-34-55(95)75(118)100-57(25-6)91(134)114-37-30-33-65(114)83(126)103-61(40-47(9)10)79(122)104-62)85(128)97-41-66(116)98-60(39-46(7)8)78(121)99-56(24-5)76(119)113-74(54(19)115)90(133)106-64-45-138-44-63(80(123)102-59(92(135)136)32-27-29-36-94)105-88(131)72(52(17)22-3)109-77(120)58(31-26-28-35-93)101-87(130)71(51(16)21-2)110-82(64)125/h24-25,46-55,58-65,68-74,115H,20-23,26-45,93-95H2,1-19H3,(H,96,127)(H,97,128)(H,98,116)(H,99,121)(H,100,118)(H,101,130)(H,102,123)(H,103,126)(H,104,122)(H,105,131)(H,106,133)(H,107,117)(H,108,124)(H,109,120)(H,110,125)(H,111,132)(H,112,129)(H,113,119)(H,135,136) |
| InChI Key | XJXGYVMWZXJPMO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C92H158N22O22S2 |
| Molecular Weight | 1988.50 g/mol |
| Exact Mass | 1987.13624710 g/mol |
| Topological Polar Surface Area (TPSA) | 730.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | -2.44 |
| H-Bond Acceptor | 26 |
| H-Bond Donor | 23 |
| Rotatable Bonds | 46 |
| There are no found synonyms. |
![2D Structure of 6-Amino-2-[[9-(4-aminobutyl)-15-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-3-ethylidene-14-(2-methylpropyl)-2,5,13,16-tetraoxo-9-thia-1,4,12,15-tetrazabicyclo[15.3.0]icosane-11-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]but-2-enoylamino]-3-hydroxybutanoyl]amino]-6,12-di(butan-2-yl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]hexanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/bed1d190-8635-11ee-a2ec-7d532757522a.jpg "2D Structure of 6-Amino-2-[[9-(4-aminobutyl)-15-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-3-ethylidene-14-(2-methylpropyl)-2,5,13,16-tetraoxo-9-thia-1,4,12,15-tetrazabicyclo[15.3.0]icosane-11-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]but-2-enoylamino]-3-hydroxybutanoyl]amino]-6,12-di(butan-2-yl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]hexanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5928 | 59.28% |
| Caco-2 | - | 0.8587 | 85.87% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.4869 | 48.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8118 | 81.18% |
| OATP1B3 inhibitior | + | 0.9232 | 92.32% |
| MATE1 inhibitior | - | 0.9246 | 92.46% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9668 | 96.68% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8743 | 87.43% |
| CYP3A4 substrate | + | 0.7548 | 75.48% |
| CYP2C9 substrate | - | 0.8001 | 80.01% |
| CYP2D6 substrate | - | 0.8467 | 84.67% |
| CYP3A4 inhibition | - | 0.9706 | 97.06% |
| CYP2C9 inhibition | - | 0.8976 | 89.76% |
| CYP2C19 inhibition | - | 0.8545 | 85.45% |
| CYP2D6 inhibition | - | 0.9153 | 91.53% |
| CYP1A2 inhibition | - | 0.8734 | 87.34% |
| CYP2C8 inhibition | + | 0.8361 | 83.61% |
| CYP inhibitory promiscuity | - | 0.9841 | 98.41% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5216 | 52.16% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7560 | 75.60% |
| Skin corrosion | - | 0.9098 | 90.98% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7109 | 71.09% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8506 | 85.06% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6851 | 68.51% |
| Acute Oral Toxicity (c) | III | 0.5711 | 57.11% |
| Estrogen receptor binding | - | 0.4771 | 47.71% |
| Androgen receptor binding | + | 0.7620 | 76.20% |
| Thyroid receptor binding | + | 0.7244 | 72.44% |
| Glucocorticoid receptor binding | + | 0.8097 | 80.97% |
| Aromatase binding | + | 0.8002 | 80.02% |
| PPAR gamma | + | 0.7975 | 79.75% |
| Honey bee toxicity | - | 0.6439 | 64.39% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.6818 | 68.18% |
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% |
| CHEMBL236 | P41143 | Delta opioid receptor | 99.60% | 99.35% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.41% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.25% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.27% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.04% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 97.87% | 98.10% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.81% | 90.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.65% | 98.33% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 97.38% | 82.38% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 97.21% | 98.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.14% | 93.56% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 97.07% | 98.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 96.75% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 96.53% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 96.32% | 90.71% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 95.80% | 92.97% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.53% | 94.45% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 95.44% | 95.71% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 95.14% | 96.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.95% | 95.58% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 94.90% | 95.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 94.86% | 95.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.84% | 100.00% |
| CHEMBL4801 | P29466 | Caspase-1 | 94.74% | 96.85% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 94.12% | 96.90% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.03% | 93.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 93.89% | 88.42% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.78% | 97.64% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 93.76% | 96.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.75% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.48% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 93.45% | 93.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.28% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.81% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.68% | 93.10% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 91.43% | 96.33% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 91.12% | 90.24% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.01% | 94.45% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 90.96% | 89.50% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 90.91% | 90.24% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.49% | 94.66% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 90.47% | 98.24% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.56% | 97.29% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.52% | 97.23% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 89.46% | 92.32% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 89.32% | 97.64% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 89.28% | 83.14% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 89.23% | 88.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.67% | 91.19% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.66% | 88.56% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 88.20% | 95.62% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.04% | 92.88% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 87.27% | 95.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.25% | 95.56% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.94% | 95.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.85% | 95.89% |
| CHEMBL228 | P31645 | Serotonin transporter | 86.70% | 95.51% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.59% | 85.14% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 86.45% | 94.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.31% | 97.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.75% | 100.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 85.59% | 80.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.21% | 95.93% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 84.58% | 94.36% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.08% | 85.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.94% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.83% | 93.18% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.31% | 97.25% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.28% | 91.03% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 83.19% | 98.89% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 82.97% | 97.29% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 82.51% | 80.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.11% | 89.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.94% | 95.69% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.93% | 90.24% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.56% | 98.03% |
| CHEMBL2821 | P00748 | Coagulation factor XII | 81.38% | 96.21% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.18% | 96.25% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.17% | 96.00% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 80.67% | 95.27% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.58% | 98.75% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 80.50% | 95.52% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.26% | 94.33% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 80.04% | 89.33% |
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 | 162814502 |
| LOTUS | LTS0049803 |
| wikiData | Q105329290 |