(2S)-6-amino-2-[[(11S,23S,29S,32S,38S,44S,47R,51R,54S,57S)-51-amino-54-(4-aminobutyl)-44-(2-amino-2-oxoethyl)-57-(3-amino-3-oxopropyl)-11,23,29-tribenzyl-38-[carboxy(hydroxy)methyl]-48,63-dimethyl-2,5,9,12,15,21,24,27,30,33,36,39,42,45,52,55,58-heptadecaoxo-32-propan-2-yl-49,61,64-trithia-3,6,10,13,16,22,25,28,31,34,37,40,43,46,53,56,59-heptadecazatetracyclo[33.24.3.34,26.016,20]pentahexacontane-47-carbonyl]amino]hexanoic acid
| Internal ID | ca53adb4-c1ca-4acf-b8f2-f67fbc94c2de |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2S)-6-amino-2-[[(11S,23S,29S,32S,38S,44S,47R,51R,54S,57S)-51-amino-54-(4-aminobutyl)-44-(2-amino-2-oxoethyl)-57-(3-amino-3-oxopropyl)-11,23,29-tribenzyl-38-[carboxy(hydroxy)methyl]-48,63-dimethyl-2,5,9,12,15,21,24,27,30,33,36,39,42,45,52,55,58-heptadecaoxo-32-propan-2-yl-49,61,64-trithia-3,6,10,13,16,22,25,28,31,34,37,40,43,46,53,56,59-heptadecazatetracyclo[33.24.3.34,26.016,20]pentahexacontane-47-carbonyl]amino]hexanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C89H127N23O25S3/c1-45(2)68-85(131)107-60-43-138-42-59(105-77(123)53(28-29-63(93)113)101-76(122)52(25-14-16-31-90)100-73(119)51(92)41-139-46(3)69(86(132)102-54(88(134)135)26-15-17-32-91)110-80(126)58(38-64(94)114)99-66(116)39-96-84(130)71(111-82(60)128)72(118)89(136)137)81(127)106-61-44-140-47(4)70(87(133)104-57(78(124)108-68)37-50-23-12-7-13-24-50)109-79(125)56(36-49-21-10-6-11-22-49)103-83(129)62-27-18-34-112(62)67(117)40-97-74(120)55(35-48-19-8-5-9-20-48)98-65(115)30-33-95-75(61)121/h5-13,19-24,45-47,51-62,68-72,118H,14-18,25-44,90-92H2,1-4H3,(H2,93,113)(H2,94,114)(H,95,121)(H,96,130)(H,97,120)(H,98,115)(H,99,116)(H,100,119)(H,101,122)(H,102,132)(H,103,129)(H,104,133)(H,105,123)(H,106,127)(H,107,131)(H,108,124)(H,109,125)(H,110,126)(H,111,128)(H,134,135)(H,136,137)/t46?,47?,51-,52-,53-,54-,55-,56-,57-,58-,59?,60?,61?,62?,68-,69-,70?,71-,72?/m0/s1 |
| InChI Key | HDUAMDNSCQRLPD-NUHVSZCESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C89H127N23O25S3 |
| Molecular Weight | 2015.30 g/mol |
| Exact Mass | 2013.8535602 g/mol |
| Topological Polar Surface Area (TPSA) | 850.00 Ų |
| XlogP | -9.20 |
| Atomic LogP (AlogP) | -8.84 |
| H-Bond Acceptor | 29 |
| H-Bond Donor | 25 |
| Rotatable Bonds | 25 |
| There are no found synonyms. |
![2D Structure of (2S)-6-amino-2-[[(11S,23S,29S,32S,38S,44S,47R,51R,54S,57S)-51-amino-54-(4-aminobutyl)-44-(2-amino-2-oxoethyl)-57-(3-amino-3-oxopropyl)-11,23,29-tribenzyl-38-[carboxy(hydroxy)methyl]-48,63-dimethyl-2,5,9,12,15,21,24,27,30,33,36,39,42,45,52,55,58-heptadecaoxo-32-propan-2-yl-49,61,64-trithia-3,6,10,13,16,22,25,28,31,34,37,40,43,46,53,56,59-heptadecazatetracyclo[33.24.3.34,26.016,20]pentahexacontane-47-carbonyl]amino]hexanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cdce2330-8504-11ee-800f-7f5bc7d97be3.jpg "2D Structure of (2S)-6-amino-2-[[(11S,23S,29S,32S,38S,44S,47R,51R,54S,57S)-51-amino-54-(4-aminobutyl)-44-(2-amino-2-oxoethyl)-57-(3-amino-3-oxopropyl)-11,23,29-tribenzyl-38-[carboxy(hydroxy)methyl]-48,63-dimethyl-2,5,9,12,15,21,24,27,30,33,36,39,42,45,52,55,58-heptadecaoxo-32-propan-2-yl-49,61,64-trithia-3,6,10,13,16,22,25,28,31,34,37,40,43,46,53,56,59-heptadecazatetracyclo[33.24.3.34,26.016,20]pentahexacontane-47-carbonyl]amino]hexanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6303 | 63.03% |
| Caco-2 | - | 0.8592 | 85.92% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Lysosomes | 0.4454 | 44.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8273 | 82.73% |
| OATP1B3 inhibitior | + | 0.9306 | 93.06% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9656 | 96.56% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8790 | 87.90% |
| CYP3A4 substrate | + | 0.7544 | 75.44% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8159 | 81.59% |
| CYP3A4 inhibition | - | 0.9218 | 92.18% |
| CYP2C9 inhibition | - | 0.8846 | 88.46% |
| CYP2C19 inhibition | - | 0.8287 | 82.87% |
| CYP2D6 inhibition | - | 0.8994 | 89.94% |
| CYP1A2 inhibition | - | 0.9357 | 93.57% |
| CYP2C8 inhibition | + | 0.8125 | 81.25% |
| CYP inhibitory promiscuity | - | 0.9589 | 95.89% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6156 | 61.56% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.8953 | 89.53% |
| Skin irritation | - | 0.7650 | 76.50% |
| Skin corrosion | - | 0.9259 | 92.59% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7117 | 71.17% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5840 | 58.40% |
| skin sensitisation | - | 0.8607 | 86.07% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6936 | 69.36% |
| Acute Oral Toxicity (c) | III | 0.5762 | 57.62% |
| Estrogen receptor binding | - | 0.5470 | 54.70% |
| Androgen receptor binding | + | 0.7524 | 75.24% |
| Thyroid receptor binding | + | 0.8059 | 80.59% |
| Glucocorticoid receptor binding | + | 0.8469 | 84.69% |
| Aromatase binding | + | 0.8216 | 82.16% |
| PPAR gamma | + | 0.7771 | 77.71% |
| Honey bee toxicity | - | 0.6409 | 64.09% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8910 | 89.10% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.96% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.89% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.59% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.36% | 85.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.71% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.71% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.28% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.97% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.84% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 95.61% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 95.56% | 97.14% |
| CHEMBL4071 | P08311 | Cathepsin G | 95.04% | 94.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.14% | 97.09% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 93.91% | 82.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.78% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.18% | 95.89% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 92.51% | 98.24% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 92.36% | 98.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.71% | 97.25% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 91.36% | 95.42% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 90.73% | 95.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.56% | 90.08% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 89.13% | 96.67% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.73% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.46% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.22% | 99.17% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 87.97% | 80.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.58% | 95.93% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.46% | 88.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.38% | 90.20% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 86.94% | 96.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.72% | 93.03% |
| CHEMBL1921 | P47901 | Vasopressin V1b receptor | 85.92% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.55% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.84% | 100.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.32% | 92.97% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 84.31% | 90.24% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.22% | 85.00% |
| CHEMBL228 | P31645 | Serotonin transporter | 84.21% | 95.51% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.17% | 95.89% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.85% | 96.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.27% | 93.56% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.49% | 99.18% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.09% | 97.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.63% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.54% | 82.69% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 80.73% | 94.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.72% | 96.90% |
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.
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| There are no matching plants. |
| PubChem | 163056750 |
| LOTUS | LTS0254814 |
| wikiData | Q105026549 |