(1R,4R,7S,9R)-4-benzyl-9-[3-[[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
| Internal ID | 274b4332-bc61-471e-9c11-690f713489ac |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1R,4R,7S,9R)-4-benzyl-9-[3-[[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H38N6O4/c1-20(2)15-27-32(44)40-28(33(45)39-27)17-22-19-38-31-23(22)11-8-13-25(31)37-18-30-34(46)41-29(16-21-9-4-3-5-10-21)35(47)43(30)36(37)42-26-14-7-6-12-24(26)37/h3-14,19-20,27-30,36,38,42H,15-18H2,1-2H3,(H,39,45)(H,40,44)(H,41,46)/t27-,28+,29-,30+,36-,37-/m1/s1 |
| InChI Key | YBZQMAQAADAOGH-IMIXLYSASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H38N6O4 |
| Molecular Weight | 630.70 g/mol |
| Exact Mass | 630.29545371 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 3.12 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| (1R,4R,7S,9R)-4-Benzyl-9-[3-[[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione |
![2D Structure of (1R,4R,7S,9R)-4-benzyl-9-[3-[[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/pestalazine-a.jpg "2D Structure of (1R,4R,7S,9R)-4-benzyl-9-[3-[[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9706 | 97.06% |
| Caco-2 | - | 0.8481 | 84.81% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5861 | 58.61% |
| OATP2B1 inhibitior | + | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.8867 | 88.67% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.6033 | 60.33% |
| OCT2 inhibitior | - | 0.8743 | 87.43% |
| BSEP inhibitior | + | 0.9942 | 99.42% |
| P-glycoprotein inhibitior | + | 0.8437 | 84.37% |
| P-glycoprotein substrate | + | 0.7966 | 79.66% |
| CYP3A4 substrate | + | 0.7151 | 71.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8381 | 83.81% |
| CYP3A4 inhibition | - | 0.5885 | 58.85% |
| CYP2C9 inhibition | - | 0.6327 | 63.27% |
| CYP2C19 inhibition | - | 0.5640 | 56.40% |
| CYP2D6 inhibition | - | 0.8466 | 84.66% |
| CYP1A2 inhibition | - | 0.6380 | 63.80% |
| CYP2C8 inhibition | + | 0.4527 | 45.27% |
| CYP inhibitory promiscuity | - | 0.5101 | 51.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5883 | 58.83% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9383 | 93.83% |
| Skin irritation | - | 0.8029 | 80.29% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.5408 | 54.08% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7786 | 77.86% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5304 | 53.04% |
| skin sensitisation | - | 0.8753 | 87.53% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6434 | 64.34% |
| Acute Oral Toxicity (c) | III | 0.5242 | 52.42% |
| Estrogen receptor binding | + | 0.8274 | 82.74% |
| Androgen receptor binding | + | 0.7263 | 72.63% |
| Thyroid receptor binding | + | 0.6906 | 69.06% |
| Glucocorticoid receptor binding | + | 0.7184 | 71.84% |
| Aromatase binding | - | 0.5201 | 52.01% |
| PPAR gamma | + | 0.7482 | 74.82% |
| Honey bee toxicity | - | 0.7663 | 76.63% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8721 | 87.21% |
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 | 99.36% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 98.67% | 95.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.64% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.64% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.87% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.74% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.26% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.96% | 90.08% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.45% | 97.64% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 92.93% | 92.97% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.90% | 88.56% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 91.77% | 89.44% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 91.31% | 96.31% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.21% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.19% | 94.45% |
| CHEMBL204 | P00734 | Thrombin | 90.64% | 96.01% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.56% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.38% | 86.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.06% | 90.93% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 87.69% | 96.25% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.21% | 85.31% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.83% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.72% | 99.23% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 84.55% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.40% | 92.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.06% | 97.25% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.55% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.30% | 97.14% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.90% | 93.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.62% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.20% | 94.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.89% | 93.99% |
| CHEMBL3869 | P50281 | Matrix metalloproteinase 14 | 81.47% | 93.10% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.62% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.48% | 93.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.45% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.44% | 89.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.43% | 96.39% |
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.
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| There are no matching plants. |
| PubChem | 25158446 |
| LOTUS | LTS0039987 |
| wikiData | Q105346134 |