8-amino-N-[1-[[1-[[3,7-diamino-1-[[7-[[1-[[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]amino]-3-(methylamino)-1-oxopropan-2-yl]amino]-1,3,5-trihydroxy-7-oxoheptan-2-yl]amino]-1-oxoheptan-2-yl]amino]-3-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2,3,5-trihydroxyoctanamide
| Internal ID | 1300452c-a835-47fd-a24b-c5ac016037fb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 8-amino-N-[1-[[1-[[3,7-diamino-1-[[7-[[1-[[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]amino]-3-(methylamino)-1-oxopropan-2-yl]amino]-1,3,5-trihydroxy-7-oxoheptan-2-yl]amino]-1-oxoheptan-2-yl]amino]-3-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2,3,5-trihydroxyoctanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H86N14O13/c1-25(52-42(69)37(64)33(61)18-26(58)10-8-14-45)38(65)54-30(22-48-3)40(67)56-36(28(46)11-4-5-12-43)41(68)55-31(24-57)32(60)19-27(59)20-34(62)53-29(21-47-2)39(66)51-23-35(63)50-17-9-16-49-15-7-6-13-44/h25-33,36-37,47-49,57-61,64H,4-24,43-46H2,1-3H3,(H,50,63)(H,51,66)(H,52,69)(H,53,62)(H,54,65)(H,55,68)(H,56,67) |
| InChI Key | OKJNAZZAWXNJOF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H86N14O13 |
| Molecular Weight | 995.20 g/mol |
| Exact Mass | 994.64987885 g/mol |
| Topological Polar Surface Area (TPSA) | 465.00 Ų |
| XlogP | -9.10 |
| Atomic LogP (AlogP) | -9.02 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 20 |
| Rotatable Bonds | 41 |
| There are no found synonyms. |
![2D Structure of 8-amino-N-[1-[[1-[[3,7-diamino-1-[[7-[[1-[[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]amino]-3-(methylamino)-1-oxopropan-2-yl]amino]-1,3,5-trihydroxy-7-oxoheptan-2-yl]amino]-1-oxoheptan-2-yl]amino]-3-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2,3,5-trihydroxyoctanamide](https://plantaedb.com/storage/docs/compounds/2023/11/0fce3080-854c-11ee-81e9-2143568580d7.jpg "2D Structure of 8-amino-N-[1-[[1-[[3,7-diamino-1-[[7-[[1-[[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]amino]-3-(methylamino)-1-oxopropan-2-yl]amino]-1,3,5-trihydroxy-7-oxoheptan-2-yl]amino]-1-oxoheptan-2-yl]amino]-3-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2,3,5-trihydroxyoctanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5791 | 57.91% |
| Caco-2 | - | 0.8583 | 85.83% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5861 | 58.61% |
| OATP2B1 inhibitior | - | 0.8626 | 86.26% |
| OATP1B1 inhibitior | + | 0.8580 | 85.80% |
| OATP1B3 inhibitior | + | 0.9312 | 93.12% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8731 | 87.31% |
| P-glycoprotein inhibitior | + | 0.7379 | 73.79% |
| P-glycoprotein substrate | + | 0.8523 | 85.23% |
| CYP3A4 substrate | + | 0.6944 | 69.44% |
| CYP2C9 substrate | - | 0.8118 | 81.18% |
| CYP2D6 substrate | - | 0.7655 | 76.55% |
| CYP3A4 inhibition | - | 0.9496 | 94.96% |
| CYP2C9 inhibition | - | 0.9163 | 91.63% |
| CYP2C19 inhibition | - | 0.8930 | 89.30% |
| CYP2D6 inhibition | - | 0.9129 | 91.29% |
| CYP1A2 inhibition | - | 0.8874 | 88.74% |
| CYP2C8 inhibition | + | 0.5576 | 55.76% |
| CYP inhibitory promiscuity | - | 0.9943 | 99.43% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6843 | 68.43% |
| Eye corrosion | - | 0.9687 | 96.87% |
| Eye irritation | - | 0.8973 | 89.73% |
| Skin irritation | - | 0.8478 | 84.78% |
| Skin corrosion | - | 0.9454 | 94.54% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4432 | 44.32% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8941 | 89.41% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.5516 | 55.16% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6374 | 63.74% |
| Acute Oral Toxicity (c) | III | 0.6781 | 67.81% |
| Estrogen receptor binding | + | 0.7535 | 75.35% |
| Androgen receptor binding | + | 0.7013 | 70.13% |
| Thyroid receptor binding | - | 0.5158 | 51.58% |
| Glucocorticoid receptor binding | + | 0.5839 | 58.39% |
| Aromatase binding | + | 0.6622 | 66.22% |
| PPAR gamma | + | 0.7302 | 73.02% |
| Honey bee toxicity | - | 0.7829 | 78.29% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.9644 | 96.44% |
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 | 99.99% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.85% | 98.95% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 99.43% | 97.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.69% | 96.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 97.65% | 98.05% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.17% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.71% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.54% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 96.06% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 94.73% | 99.35% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 94.40% | 93.18% |
| CHEMBL2973 | O75116 | Rho-associated protein kinase 2 | 93.88% | 96.73% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.40% | 100.00% |
| CHEMBL260 | Q16539 | MAP kinase p38 alpha | 93.28% | 97.78% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 93.09% | 98.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.06% | 90.20% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 92.59% | 91.38% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.31% | 93.10% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 92.16% | 96.67% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.72% | 97.21% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 90.86% | 98.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.73% | 96.47% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 90.65% | 96.28% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 90.59% | 89.33% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 90.47% | 98.89% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 90.20% | 96.06% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.45% | 90.71% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.94% | 95.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.88% | 87.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.88% | 96.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 87.38% | 96.67% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.02% | 89.63% |
| CHEMBL3308 | P55212 | Caspase-6 | 86.31% | 97.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.21% | 92.86% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.20% | 89.50% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.20% | 92.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.75% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.68% | 100.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 85.46% | 97.06% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.22% | 95.71% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 84.96% | 86.67% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.48% | 96.90% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 84.17% | 98.94% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 83.98% | 96.33% |
| CHEMBL4801 | P29466 | Caspase-1 | 83.77% | 96.85% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.75% | 96.95% |
| CHEMBL4822 | P56817 | Beta-secretase 1 | 81.63% | 97.35% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.21% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.88% | 94.73% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.78% | 94.66% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.65% | 96.37% |
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compound!
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| PubChem | 162827290 |
| LOTUS | LTS0261135 |
| wikiData | Q104193454 |