(2S)-2-[(3S,4R,7S,13S,16R,22S,28S,31R,34R)-16-[(1R)-1-aminoethyl]-3-[[(2S)-4-amino-2-[[(Z,12R)-12-methyltetradec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid
| Internal ID | ad4aa140-bcf6-41dc-baef-1a211f6f321a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2S)-2-[(3S,4R,7S,13S,16R,22S,28S,31R,34R)-16-[(1R)-1-aminoethyl]-3-[[(2S)-4-amino-2-[[(Z,12R)-12-methyltetradec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C60H96N14O19/c1-8-32(4)20-15-13-11-9-10-12-14-16-23-42(76)66-36(26-41(62)75)53(85)72-50-35(7)65-54(86)40-22-19-25-74(40)58(90)47(31(2)3)70-57(89)49(34(6)61)69-44(78)30-64-51(83)37(27-45(79)80)67-43(77)29-63-52(84)38(28-46(81)82)68-56(88)48(33(5)60(92)93)71-55(87)39-21-17-18-24-73(39)59(50)91/h14,16,31-40,47-50H,8-13,15,17-30,61H2,1-7H3,(H2,62,75)(H,63,84)(H,64,83)(H,65,86)(H,66,76)(H,67,77)(H,68,88)(H,69,78)(H,70,89)(H,71,87)(H,72,85)(H,79,80)(H,81,82)(H,92,93)/b16-14-/t32-,33+,34-,35-,36+,37+,38+,39-,40+,47+,48-,49-,50+/m1/s1 |
| InChI Key | YCENLAAIZVXNOG-SVPLHXRSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C60H96N14O19 |
| Molecular Weight | 1317.50 g/mol |
| Exact Mass | 1316.69761689 g/mol |
| Topological Polar Surface Area (TPSA) | 513.00 Ų |
| XlogP | -2.40 |
| Atomic LogP (AlogP) | -3.23 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[(3S,4R,7S,13S,16R,22S,28S,31R,34R)-16-[(1R)-1-aminoethyl]-3-[[(2S)-4-amino-2-[[(Z,12R)-12-methyltetradec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/fed5d240-8621-11ee-a024-750c7a052341.jpg "2D Structure of (2S)-2-[(3S,4R,7S,13S,16R,22S,28S,31R,34R)-16-[(1R)-1-aminoethyl]-3-[[(2S)-4-amino-2-[[(Z,12R)-12-methyltetradec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4941 | 49.41% |
| Caco-2 | - | 0.8603 | 86.03% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Lysosomes | 0.5224 | 52.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8078 | 80.78% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9277 | 92.77% |
| P-glycoprotein inhibitior | + | 0.7422 | 74.22% |
| P-glycoprotein substrate | + | 0.8640 | 86.40% |
| CYP3A4 substrate | + | 0.7270 | 72.70% |
| CYP2C9 substrate | - | 0.8081 | 80.81% |
| CYP2D6 substrate | - | 0.8232 | 82.32% |
| CYP3A4 inhibition | - | 0.9786 | 97.86% |
| CYP2C9 inhibition | - | 0.8928 | 89.28% |
| CYP2C19 inhibition | - | 0.9232 | 92.32% |
| CYP2D6 inhibition | - | 0.9384 | 93.84% |
| CYP1A2 inhibition | - | 0.9498 | 94.98% |
| CYP2C8 inhibition | + | 0.7524 | 75.24% |
| CYP inhibitory promiscuity | - | 0.9878 | 98.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6299 | 62.99% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.8962 | 89.62% |
| Skin irritation | - | 0.7534 | 75.34% |
| Skin corrosion | - | 0.9070 | 90.70% |
| Ames mutagenesis | - | 0.5554 | 55.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6479 | 64.79% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8644 | 86.44% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7071 | 70.71% |
| Acute Oral Toxicity (c) | III | 0.5763 | 57.63% |
| Estrogen receptor binding | + | 0.6778 | 67.78% |
| Androgen receptor binding | + | 0.7318 | 73.18% |
| Thyroid receptor binding | + | 0.5388 | 53.88% |
| Glucocorticoid receptor binding | + | 0.6673 | 66.73% |
| Aromatase binding | + | 0.7267 | 72.67% |
| PPAR gamma | + | 0.7779 | 77.79% |
| Honey bee toxicity | - | 0.7534 | 75.34% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8646 | 86.46% |
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 | 99.79% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.48% | 96.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 98.27% | 99.35% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.90% | 91.11% |
| CHEMBL4801 | P29466 | Caspase-1 | 97.88% | 96.85% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.43% | 95.93% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 97.09% | 93.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 96.54% | 91.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.96% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.10% | 99.17% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 94.99% | 96.11% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.52% | 94.66% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 94.26% | 82.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.17% | 90.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 93.11% | 95.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.07% | 90.08% |
| CHEMBL4071 | P08311 | Cathepsin G | 92.92% | 94.64% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 92.24% | 99.18% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 91.46% | 98.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.40% | 89.34% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 91.21% | 98.24% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 91.19% | 92.97% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.94% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.40% | 97.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.55% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.10% | 94.45% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.90% | 89.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.50% | 93.03% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.30% | 96.90% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 88.19% | 94.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 87.31% | 96.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 86.89% | 94.45% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 86.58% | 96.03% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.51% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.93% | 97.09% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 85.75% | 90.24% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 85.52% | 96.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.41% | 96.47% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.79% | 96.38% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.65% | 97.64% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.33% | 90.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.88% | 89.00% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 83.30% | 98.94% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.58% | 98.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.45% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.62% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.55% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.43% | 95.56% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.15% | 97.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.40% | 100.00% |
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 | 162904160 |
| LOTUS | LTS0161785 |
| wikiData | Q105346231 |