(6S)-N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide
| Internal ID | d4dc0e3d-510e-4bdd-bb0a-5c2ba31dda07 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (6S)-N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide |
| SMILES (Canonical) | CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC(C)C)C(C)C)CCN)CCN)C(C)O |
| SMILES (Isomeric) | CC[C@H](C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC(C)C)C(C)C)CCN)CCN)C(C)O |
| InChI | InChI=1S/C52H98N16O13/c1-9-29(6)12-10-11-13-39(71)59-32(14-20-53)47(76)68-42(31(8)70)52(81)64-35(17-23-56)44(73)62-37-19-25-58-50(79)41(30(7)69)67-48(77)36(18-24-57)61-43(72)34(16-22-55)63-51(80)40(28(4)5)66-49(78)38(26-27(2)3)65-45(74)33(15-21-54)60-46(37)75/h27-38,40-42,69-70H,9-26,53-57H2,1-8H3,(H,58,79)(H,59,71)(H,60,75)(H,61,72)(H,62,73)(H,63,80)(H,64,81)(H,65,74)(H,66,78)(H,67,77)(H,68,76)/t29-,30?,31?,32?,33?,34?,35?,36?,37?,38?,40?,41?,42?/m0/s1 |
| InChI Key | XTCWWIBVCPEGJS-DSGRVOGGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C52H98N16O13 |
| Molecular Weight | 1155.40 g/mol |
| Exact Mass | 1154.74992724 g/mol |
| Topological Polar Surface Area (TPSA) | 491.00 Ų |
| XlogP | -3.10 |
| Atomic LogP (AlogP) | -5.83 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 18 |
| Rotatable Bonds | 28 |
| There are no found synonyms. |
![2D Structure of (6S)-N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide](https://plantaedb.com/storage/docs/compounds/2023/11/87e12f90-8546-11ee-8791-2162796cba09.jpg "2D Structure of (6S)-N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6644 | 66.44% |
| Caco-2 | - | 0.8597 | 85.97% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5232 | 52.32% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.9115 | 91.15% |
| OATP1B3 inhibitior | + | 0.9041 | 90.41% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8841 | 88.41% |
| P-glycoprotein inhibitior | + | 0.7402 | 74.02% |
| P-glycoprotein substrate | + | 0.8751 | 87.51% |
| CYP3A4 substrate | + | 0.6902 | 69.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7691 | 76.91% |
| CYP3A4 inhibition | - | 0.8879 | 88.79% |
| CYP2C9 inhibition | - | 0.9387 | 93.87% |
| CYP2C19 inhibition | - | 0.9139 | 91.39% |
| CYP2D6 inhibition | - | 0.9290 | 92.90% |
| CYP1A2 inhibition | - | 0.9372 | 93.72% |
| CYP2C8 inhibition | + | 0.5863 | 58.63% |
| CYP inhibitory promiscuity | - | 0.9937 | 99.37% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6317 | 63.17% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.8961 | 89.61% |
| Skin irritation | - | 0.7712 | 77.12% |
| Skin corrosion | - | 0.9189 | 91.89% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3676 | 36.76% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.7200 | 72.00% |
| skin sensitisation | - | 0.8776 | 87.76% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7676 | 76.76% |
| Acute Oral Toxicity (c) | III | 0.7748 | 77.48% |
| Estrogen receptor binding | + | 0.7461 | 74.61% |
| Androgen receptor binding | + | 0.5930 | 59.30% |
| Thyroid receptor binding | - | 0.6237 | 62.37% |
| Glucocorticoid receptor binding | + | 0.6279 | 62.79% |
| Aromatase binding | + | 0.7019 | 70.19% |
| PPAR gamma | + | 0.7547 | 75.47% |
| Honey bee toxicity | - | 0.8035 | 80.35% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.6353 | 63.53% |
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 | 99.55% | 98.95% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 98.74% | 98.05% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.71% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.64% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.35% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.11% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.65% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.52% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.45% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.35% | 99.17% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 95.88% | 96.11% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 95.40% | 97.23% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.90% | 98.33% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 94.84% | 88.42% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.35% | 90.71% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 93.84% | 94.66% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.84% | 96.47% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 93.52% | 95.20% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 91.82% | 94.55% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.79% | 95.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.52% | 95.50% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 90.93% | 96.06% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.57% | 93.18% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 90.24% | 98.24% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 89.93% | 98.94% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.34% | 95.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.25% | 97.25% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.22% | 96.90% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.02% | 97.14% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 88.80% | 96.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.68% | 89.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.65% | 98.59% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.13% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.91% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.84% | 92.88% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.66% | 93.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.19% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.88% | 94.75% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.47% | 92.98% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.21% | 98.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.88% | 90.08% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.82% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.77% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.00% | 91.03% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.42% | 82.38% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.97% | 90.24% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.60% | 100.00% |
| CHEMBL1801 | P00747 | Plasminogen | 81.91% | 92.44% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.89% | 95.38% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.05% | 97.21% |
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 | 139586684 |
| LOTUS | LTS0270104 |
| wikiData | Q105341461 |