Unk-Dab-DL-Thr-Dab-Dab(1)-Dab-D-Leu-xiIle-Dab-D-Dab-xiThr-(1)
| Internal ID | ff7bcbee-bf3e-4223-bd2e-9455af6b8553 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | N-[(2S)-4-amino-1-[[(3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6R,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-butan-2-yl-3-(1-hydroxyethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H100N16O13/c1-9-29(5)13-11-12-14-40(72)60-33(15-21-54)48(77)69-43(32(8)71)53(82)65-36(18-24-57)45(74)63-38-20-26-59-51(80)42(31(7)70)68-49(78)37(19-25-58)62-44(73)35(17-23-56)64-52(81)41(30(6)10-2)67-50(79)39(27-28(3)4)66-46(75)34(16-22-55)61-47(38)76/h28-39,41-43,70-71H,9-27,54-58H2,1-8H3,(H,59,80)(H,60,72)(H,61,76)(H,62,73)(H,63,74)(H,64,81)(H,65,82)(H,66,75)(H,67,79)(H,68,78)(H,69,77)/t29?,30?,31?,32-,33+,34+,35+,36+,37-,38+,39-,41+,42+,43?/m1/s1 |
| InChI Key | CQLCVUOURZVYSE-FUXMXFBNSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C53H100N16O13 |
| Molecular Weight | 1169.50 g/mol |
| Exact Mass | 1168.76557731 g/mol |
| Topological Polar Surface Area (TPSA) | 491.00 Ų |
| XlogP | -2.80 |
| Atomic LogP (AlogP) | -5.44 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 18 |
| Rotatable Bonds | 29 |
| Unk-Dab-DL-Thr-Dab-Dab(1)-Dab-D-Leu-xiIle-Dab-D-Dab-xiThr-(1) |
| N-((2S)-4-amino-1-(((3R)-1-(((2S)-4-amino-1-oxo-1-(((3S,6R,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-butan-2-yl-3-(1-hydroxyethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-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 | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.9136 | 91.36% |
| OATP1B3 inhibitior | + | 0.9041 | 90.41% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8746 | 87.46% |
| P-glycoprotein inhibitior | + | 0.7403 | 74.03% |
| P-glycoprotein substrate | + | 0.8734 | 87.34% |
| CYP3A4 substrate | + | 0.6918 | 69.18% |
| 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 | + | 0.5737 | 57.37% |
| 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 | - | 0.8960 | 89.60% |
| Skin irritation | - | 0.7712 | 77.12% |
| Skin corrosion | - | 0.9189 | 91.89% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3858 | 38.58% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.7575 | 75.75% |
| skin sensitisation | - | 0.8776 | 87.76% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.8507 | 85.07% |
| Acute Oral Toxicity (c) | III | 0.7748 | 77.48% |
| Estrogen receptor binding | + | 0.7363 | 73.63% |
| Androgen receptor binding | + | 0.5901 | 59.01% |
| Thyroid receptor binding | - | 0.6404 | 64.04% |
| Glucocorticoid receptor binding | + | 0.6386 | 63.86% |
| Aromatase binding | + | 0.7128 | 71.28% |
| PPAR gamma | + | 0.7601 | 76.01% |
| Honey bee toxicity | - | 0.7913 | 79.13% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| 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 | 99.49% | 98.95% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 98.98% | 98.05% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.52% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.48% | 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 | 96.72% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.45% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.91% | 94.45% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 95.41% | 97.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.24% | 95.93% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 95.02% | 88.42% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 94.89% | 96.11% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.79% | 94.66% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.71% | 90.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.14% | 98.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.34% | 96.47% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 93.11% | 94.55% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 92.76% | 95.20% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.46% | 95.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.24% | 95.00% |
| CHEMBL1801 | P00747 | Plasminogen | 90.86% | 92.44% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 90.85% | 96.06% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 90.24% | 98.24% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.94% | 95.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.64% | 96.90% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 89.52% | 98.94% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.04% | 98.03% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.02% | 89.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.96% | 93.18% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.95% | 97.14% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 88.80% | 96.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.42% | 98.59% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.82% | 92.88% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.56% | 90.24% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.66% | 93.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.39% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.17% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.61% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.56% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.36% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.71% | 92.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.52% | 90.08% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.42% | 82.38% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.39% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.86% | 91.03% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.60% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.29% | 97.79% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.97% | 93.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.58% | 95.58% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.15% | 94.33% |
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.
| Palicourea lasiantha |
| PubChem | 65155 |
| LOTUS | LTS0238012 |
| wikiData | Q105103061 |