3-[7-[[6-[[2-[(6-Amino-2-methyl-5-oxo-1,4-thiazepane-3-carbonyl)amino]-3-phenylpropanoyl]amino]-7-methyl-3-(2-methylpropyl)-2,5,12,15,18,21,24,27-octaoxo-13-propan-2-yl-8-thia-1,4,11,14,17,20,23,26-octazabicyclo[26.3.0]hentriacontane-10-carbonyl]amino]-14-butan-2-yl-8,20-dimethyl-23-methylidene-4-(2-methylpropyl)-3,6,12,15,21,24,27-heptaoxo-9,19-dithia-2,5,13,16,22,25,28-heptazabicyclo[9.9.8]octacos-17-en-26-yl]propanoic acid
| Internal ID | a7034948-7797-44ff-a430-b8dad711d5e1 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | 3-[7-[[6-[[2-[(6-amino-2-methyl-5-oxo-1,4-thiazepane-3-carbonyl)amino]-3-phenylpropanoyl]amino]-7-methyl-3-(2-methylpropyl)-2,5,12,15,18,21,24,27-octaoxo-13-propan-2-yl-8-thia-1,4,11,14,17,20,23,26-octazabicyclo[26.3.0]hentriacontane-10-carbonyl]amino]-14-butan-2-yl-8,20-dimethyl-23-methylidene-4-(2-methylpropyl)-3,6,12,15,21,24,27-heptaoxo-9,19-dithia-2,5,13,16,22,25,28-heptazabicyclo[9.9.8]octacos-17-en-26-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C80H120N20O21S4/c1-14-40(8)61-74(115)82-24-26-122-42(10)62-76(117)87-41(9)66(107)88-48(22-23-59(105)106)68(109)92-52(71(112)95-61)35-124-44(12)64(78(119)89-49(27-37(2)3)69(110)97-62)99-72(113)53-36-125-45(13)65(98-70(111)50(29-46-19-16-15-17-20-46)90-77(118)63-43(11)123-34-47(81)67(108)96-63)79(120)91-51(28-38(4)5)80(121)100-25-18-21-54(100)73(114)86-32-57(103)84-30-55(101)83-31-56(102)85-33-58(104)94-60(39(6)7)75(116)93-53/h15-17,19-20,24,26,37-40,42-45,47-54,60-65H,9,14,18,21-23,25,27-36,81H2,1-8,10-13H3,(H,82,115)(H,83,101)(H,84,103)(H,85,102)(H,86,114)(H,87,117)(H,88,107)(H,89,119)(H,90,118)(H,91,120)(H,92,109)(H,93,116)(H,94,104)(H,95,112)(H,96,108)(H,97,110)(H,98,111)(H,99,113)(H,105,106) |
| InChI Key | JSWKNDSDVHJUKY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C80H120N20O21S4 |
| Molecular Weight | 1826.20 g/mol |
| Exact Mass | 1824.7819756 g/mol |
| Topological Polar Surface Area (TPSA) | 709.00 Ų |
| XlogP | -2.00 |
| Atomic LogP (AlogP) | -4.75 |
| H-Bond Acceptor | 25 |
| H-Bond Donor | 20 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of 3-[7-[[6-[[2-[(6-Amino-2-methyl-5-oxo-1,4-thiazepane-3-carbonyl)amino]-3-phenylpropanoyl]amino]-7-methyl-3-(2-methylpropyl)-2,5,12,15,18,21,24,27-octaoxo-13-propan-2-yl-8-thia-1,4,11,14,17,20,23,26-octazabicyclo[26.3.0]hentriacontane-10-carbonyl]amino]-14-butan-2-yl-8,20-dimethyl-23-methylidene-4-(2-methylpropyl)-3,6,12,15,21,24,27-heptaoxo-9,19-dithia-2,5,13,16,22,25,28-heptazabicyclo[9.9.8]octacos-17-en-26-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f0f8d630-8680-11ee-8cfd-f9cdb49a8861.jpg "2D Structure of 3-[7-[[6-[[2-[(6-Amino-2-methyl-5-oxo-1,4-thiazepane-3-carbonyl)amino]-3-phenylpropanoyl]amino]-7-methyl-3-(2-methylpropyl)-2,5,12,15,18,21,24,27-octaoxo-13-propan-2-yl-8-thia-1,4,11,14,17,20,23,26-octazabicyclo[26.3.0]hentriacontane-10-carbonyl]amino]-14-butan-2-yl-8,20-dimethyl-23-methylidene-4-(2-methylpropyl)-3,6,12,15,21,24,27-heptaoxo-9,19-dithia-2,5,13,16,22,25,28-heptazabicyclo[9.9.8]octacos-17-en-26-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7319 | 73.19% |
| Caco-2 | - | 0.8607 | 86.07% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.4765 | 47.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8154 | 81.54% |
| OATP1B3 inhibitior | + | 0.9336 | 93.36% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9719 | 97.19% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8778 | 87.78% |
| CYP3A4 substrate | + | 0.7573 | 75.73% |
| CYP2C9 substrate | - | 0.8043 | 80.43% |
| CYP2D6 substrate | - | 0.8378 | 83.78% |
| CYP3A4 inhibition | - | 0.6254 | 62.54% |
| CYP2C9 inhibition | - | 0.7914 | 79.14% |
| CYP2C19 inhibition | - | 0.7068 | 70.68% |
| CYP2D6 inhibition | - | 0.8859 | 88.59% |
| CYP1A2 inhibition | - | 0.8445 | 84.45% |
| CYP2C8 inhibition | + | 0.8465 | 84.65% |
| CYP inhibitory promiscuity | - | 0.9399 | 93.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6108 | 61.08% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7496 | 74.96% |
| Skin corrosion | - | 0.9115 | 91.15% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7126 | 71.26% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5228 | 52.28% |
| skin sensitisation | - | 0.8282 | 82.82% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6108 | 61.08% |
| Acute Oral Toxicity (c) | III | 0.5985 | 59.85% |
| Estrogen receptor binding | - | 0.5116 | 51.16% |
| Androgen receptor binding | + | 0.7390 | 73.90% |
| Thyroid receptor binding | + | 0.7434 | 74.34% |
| Glucocorticoid receptor binding | + | 0.8261 | 82.61% |
| Aromatase binding | + | 0.7990 | 79.90% |
| PPAR gamma | + | 0.7731 | 77.31% |
| Honey bee toxicity | - | 0.6161 | 61.61% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.87% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.84% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.54% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.23% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.50% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 98.39% | 97.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.90% | 96.38% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.68% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.54% | 97.25% |
| CHEMBL4071 | P08311 | Cathepsin G | 94.41% | 94.64% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.83% | 90.20% |
| CHEMBL3837 | P07711 | Cathepsin L | 93.04% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.82% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.58% | 93.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.15% | 82.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.99% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.85% | 90.08% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.68% | 95.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 91.42% | 98.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.20% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.95% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.81% | 91.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.49% | 100.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 90.35% | 98.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.33% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.19% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.26% | 95.89% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 88.06% | 90.24% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 87.95% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.73% | 85.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.61% | 96.90% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.30% | 90.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.94% | 82.69% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 85.69% | 96.67% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.42% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.36% | 99.23% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.38% | 94.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.06% | 96.47% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 83.84% | 99.23% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.43% | 98.05% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.37% | 95.50% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 83.00% | 96.11% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.67% | 95.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.66% | 91.03% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.18% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.87% | 94.45% |
| CHEMBL1801 | P00747 | Plasminogen | 81.82% | 92.44% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 80.73% | 85.83% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 80.61% | 94.00% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.35% | 96.33% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.30% | 88.56% |
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 | 77916193 |
| LOTUS | LTS0000711 |
| wikiData | Q105134619 |