N-[(2S)-4-amino-1-[[(3R)-1-[[4-amino-1-oxo-1-[[(6R,9S,15S,18S,21S)-6,9,18-tris(2-aminoethyl)-12-[(2S)-butan-2-yl]-3-[(1R)-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-methylheptanamide
| Internal ID | 95576030-2846-4e97-addd-cafc09b5fbc1 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | N-[(2S)-4-amino-1-[[(3R)-1-[[4-amino-1-oxo-1-[[(6R,9S,15S,18S,21S)-6,9,18-tris(2-aminoethyl)-12-[(2S)-butan-2-yl]-3-[(1R)-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-methylheptanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H98N16O13/c1-9-29(6)40-51(80)63-34(16-22-55)43(72)61-36(18-24-57)48(77)67-41(30(7)69)50(79)58-25-19-37(46(75)60-33(15-21-54)45(74)65-38(26-28(4)5)49(78)66-40)62-44(73)35(17-23-56)64-52(81)42(31(8)70)68-47(76)32(14-20-53)59-39(71)13-11-10-12-27(2)3/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 | DRHFCEIZVVAMEH-LKUIRFIBSA-N |
| Popularity | 2 references 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 | -3.30 |
| Atomic LogP (AlogP) | -5.83 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 18 |
| Rotatable Bonds | 28 |
| There are no found synonyms. |
![2D Structure of N-[(2S)-4-amino-1-[[(3R)-1-[[4-amino-1-oxo-1-[[(6R,9S,15S,18S,21S)-6,9,18-tris(2-aminoethyl)-12-[(2S)-butan-2-yl]-3-[(1R)-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-methylheptanamide](https://plantaedb.com/storage/docs/compounds/2023/11/unk-dab-dl-thr-dl-dab-dab1-dab-leu-dl-ile-dab-d-dab-dl-thr-1.jpg "2D Structure of N-[(2S)-4-amino-1-[[(3R)-1-[[4-amino-1-oxo-1-[[(6R,9S,15S,18S,21S)-6,9,18-tris(2-aminoethyl)-12-[(2S)-butan-2-yl]-3-[(1R)-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-methylheptanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6644 | 66.44% |
| Caco-2 | - | 0.8598 | 85.98% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5232 | 52.32% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.9117 | 91.17% |
| OATP1B3 inhibitior | + | 0.9041 | 90.41% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8899 | 88.99% |
| P-glycoprotein inhibitior | + | 0.7400 | 74.00% |
| P-glycoprotein substrate | + | 0.8741 | 87.41% |
| CYP3A4 substrate | + | 0.6870 | 68.70% |
| 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 | + | 0.5319 | 53.19% |
| 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 | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4111 | 41.11% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.7700 | 77.00% |
| skin sensitisation | - | 0.8776 | 87.76% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.8049 | 80.49% |
| Acute Oral Toxicity (c) | III | 0.7748 | 77.48% |
| Estrogen receptor binding | + | 0.7576 | 75.76% |
| Androgen receptor binding | + | 0.5811 | 58.11% |
| Thyroid receptor binding | - | 0.6393 | 63.93% |
| Glucocorticoid receptor binding | + | 0.6003 | 60.03% |
| Aromatase binding | + | 0.7041 | 70.41% |
| PPAR gamma | + | 0.7397 | 73.97% |
| Honey bee toxicity | - | 0.7974 | 79.74% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| 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 | 99.47% | 98.95% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 98.96% | 98.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.48% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.32% | 94.45% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.11% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.11% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.02% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.45% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.37% | 94.45% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 95.70% | 88.42% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 95.48% | 96.11% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 95.45% | 97.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.75% | 90.71% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 94.39% | 94.55% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.26% | 94.66% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.13% | 98.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.97% | 96.47% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.45% | 95.93% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 91.91% | 96.06% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 91.87% | 95.20% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.75% | 95.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.34% | 95.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.36% | 95.71% |
| CHEMBL1801 | P00747 | Plasminogen | 90.21% | 92.44% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.64% | 96.90% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 89.59% | 98.94% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 89.51% | 98.24% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.00% | 89.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.96% | 93.18% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.89% | 97.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.81% | 92.88% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 88.80% | 96.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.73% | 98.03% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.56% | 90.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.68% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.48% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.37% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.04% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.84% | 97.25% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.71% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.35% | 90.08% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.12% | 82.38% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.65% | 91.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.46% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.42% | 98.59% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.36% | 99.35% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.60% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.55% | 92.50% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.47% | 92.98% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.96% | 97.21% |
| CHEMBL4071 | P08311 | Cathepsin G | 81.37% | 94.64% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.99% | 94.80% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.64% | 93.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.60% | 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 | 65277 |
| LOTUS | LTS0242358 |
| wikiData | Q105104297 |