(2S)-2-[[(3S,6S,9S,12S,15S)-3-benzyl-6-(1H-indol-3-ylmethyl)-9-isobutyl-7-methyl-2,5,8,11,14-pentaoxo-12-sec-butyl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methyl-pentanoic acid
| Internal ID | 93ee466f-b84c-4a3f-aeda-022664c5dd6c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-2-[[(3S,6S,9S,12S,15S)-3-benzyl-12-butan-2-yl-6-(1H-indol-3-ylmethyl)-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H66N8O8/c1-8-28(5)38-43(58)50-36(23-27(3)4)44(59)54(7)37(25-31-26-48-33-20-14-13-19-32(31)33)42(57)49-35(24-30-17-11-10-12-18-30)40(55)47-22-16-15-21-34(41(56)52-38)51-46(62)53-39(45(60)61)29(6)9-2/h10-14,17-20,26-29,34-39,48H,8-9,15-16,21-25H2,1-7H3,(H,47,55)(H,49,57)(H,50,58)(H,52,56)(H,60,61)(H2,51,53,62)/t28?,29?,34-,35-,36-,37-,38-,39-/m0/s1 |
| InChI Key | CLAPAZQQSRVIAI-AXACFYMQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C46H66N8O8 |
| Molecular Weight | 859.10 g/mol |
| Exact Mass | 858.50036109 g/mol |
| Topological Polar Surface Area (TPSA) | 231.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 3.79 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 13 |
| (2S)-2-[[(3S,6S,9S,12S,15S)-3-Benzyl-12-butan-2-yl-6-(1H-indol-3-ylmethyl)-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid |
![2D Structure of (2S)-2-[[(3S,6S,9S,12S,15S)-3-benzyl-6-(1H-indol-3-ylmethyl)-9-isobutyl-7-methyl-2,5,8,11,14-pentaoxo-12-sec-butyl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methyl-pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e94433c0-85da-11ee-8209-5f477fdfa16d.jpg "2D Structure of (2S)-2-[[(3S,6S,9S,12S,15S)-3-benzyl-6-(1H-indol-3-ylmethyl)-9-isobutyl-7-methyl-2,5,8,11,14-pentaoxo-12-sec-butyl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methyl-pentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9236 | 92.36% |
| Caco-2 | - | 0.8769 | 87.69% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4246 | 42.46% |
| OATP2B1 inhibitior | - | 0.5681 | 56.81% |
| OATP1B1 inhibitior | + | 0.8512 | 85.12% |
| OATP1B3 inhibitior | + | 0.9305 | 93.05% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9686 | 96.86% |
| P-glycoprotein inhibitior | + | 0.7621 | 76.21% |
| P-glycoprotein substrate | + | 0.8353 | 83.53% |
| CYP3A4 substrate | + | 0.7268 | 72.68% |
| CYP2C9 substrate | - | 0.6091 | 60.91% |
| CYP2D6 substrate | - | 0.8416 | 84.16% |
| CYP3A4 inhibition | + | 0.5479 | 54.79% |
| CYP2C9 inhibition | - | 0.5132 | 51.32% |
| CYP2C19 inhibition | - | 0.7106 | 71.06% |
| CYP2D6 inhibition | - | 0.8996 | 89.96% |
| CYP1A2 inhibition | - | 0.8963 | 89.63% |
| CYP2C8 inhibition | + | 0.5825 | 58.25% |
| CYP inhibitory promiscuity | - | 0.7019 | 70.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6673 | 66.73% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9145 | 91.45% |
| Skin irritation | - | 0.7872 | 78.72% |
| Skin corrosion | - | 0.9358 | 93.58% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3748 | 37.48% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5228 | 52.28% |
| skin sensitisation | - | 0.8814 | 88.14% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7699 | 76.99% |
| Acute Oral Toxicity (c) | III | 0.6317 | 63.17% |
| Estrogen receptor binding | + | 0.8344 | 83.44% |
| Androgen receptor binding | + | 0.6467 | 64.67% |
| Thyroid receptor binding | + | 0.6089 | 60.89% |
| Glucocorticoid receptor binding | + | 0.6186 | 61.86% |
| Aromatase binding | + | 0.6229 | 62.29% |
| PPAR gamma | + | 0.7887 | 78.87% |
| Honey bee toxicity | - | 0.7672 | 76.72% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9840 | 98.40% |
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 | 99.91% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.52% | 96.09% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 97.56% | 88.42% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.37% | 90.08% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.26% | 83.82% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.02% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.02% | 91.11% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 94.63% | 96.31% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 94.50% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.54% | 90.17% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.99% | 88.56% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 90.50% | 92.67% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 90.46% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.57% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.54% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.11% | 85.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.86% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.60% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.08% | 94.75% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 87.64% | 90.65% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.04% | 94.62% |
| CHEMBL1949 | P62937 | Cyclophilin A | 85.70% | 98.57% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.56% | 93.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.48% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.99% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.73% | 99.23% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.54% | 98.33% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.99% | 95.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.90% | 93.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.86% | 98.75% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 82.15% | 96.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.79% | 97.50% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.74% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.69% | 93.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.58% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.88% | 95.89% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 80.11% | 88.10% |
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 | 16728561 |
| LOTUS | LTS0247682 |
| wikiData | Q105102783 |