[2-[4-(Diaminomethylideneamino)butylcarbamoyl]-1-[2-[[3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfate
| Internal ID | 44dd3c1f-57b1-4575-9117-437a33db565e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | [2-[4-(diaminomethylideneamino)butylcarbamoyl]-1-[2-[[3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44Br2N6O9S/c1-3-15(2)24(36-27(41)23(38)12-16-10-19(30)25(39)20(31)11-16)28(42)37-21-14-18(46-47(43,44)45)7-6-17(21)13-22(37)26(40)34-8-4-5-9-35-29(32)33/h10-11,15,17-18,21-24,38-39H,3-9,12-14H2,1-2H3,(H,34,40)(H,36,41)(H4,32,33,35)(H,43,44,45) |
| InChI Key | CZGJMJRVWATCJK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44Br2N6O9S |
| Molecular Weight | 812.60 g/mol |
| Exact Mass | 812.12367 g/mol |
| Topological Polar Surface Area (TPSA) | 255.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.48 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of [2-[4-(Diaminomethylideneamino)butylcarbamoyl]-1-[2-[[3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/cdc60fd0-85c1-11ee-ab82-6dcc0ff10d31.jpg "2D Structure of [2-[4-(Diaminomethylideneamino)butylcarbamoyl]-1-[2-[[3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9190 | 91.90% |
| Caco-2 | - | 0.8637 | 86.37% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.3722 | 37.22% |
| OATP2B1 inhibitior | - | 0.7105 | 71.05% |
| OATP1B1 inhibitior | + | 0.8207 | 82.07% |
| OATP1B3 inhibitior | + | 0.9365 | 93.65% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.7359 | 73.59% |
| P-glycoprotein inhibitior | + | 0.7064 | 70.64% |
| P-glycoprotein substrate | + | 0.8691 | 86.91% |
| CYP3A4 substrate | + | 0.7152 | 71.52% |
| CYP2C9 substrate | - | 0.6120 | 61.20% |
| CYP2D6 substrate | - | 0.7820 | 78.20% |
| CYP3A4 inhibition | - | 0.6159 | 61.59% |
| CYP2C9 inhibition | - | 0.6958 | 69.58% |
| CYP2C19 inhibition | - | 0.6450 | 64.50% |
| CYP2D6 inhibition | - | 0.8398 | 83.98% |
| CYP1A2 inhibition | - | 0.7271 | 72.71% |
| CYP2C8 inhibition | + | 0.6153 | 61.53% |
| CYP inhibitory promiscuity | - | 0.7303 | 73.03% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | + | 0.5065 | 50.65% |
| Carcinogenicity (trinary) | Non-required | 0.5759 | 57.59% |
| Eye corrosion | - | 0.9763 | 97.63% |
| Eye irritation | - | 0.9237 | 92.37% |
| Skin irritation | - | 0.7541 | 75.41% |
| Skin corrosion | - | 0.9092 | 90.92% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4452 | 44.52% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5246 | 52.46% |
| skin sensitisation | - | 0.8257 | 82.57% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.9380 | 93.80% |
| Acute Oral Toxicity (c) | III | 0.5708 | 57.08% |
| Estrogen receptor binding | + | 0.8172 | 81.72% |
| Androgen receptor binding | + | 0.6873 | 68.73% |
| Thyroid receptor binding | + | 0.5444 | 54.44% |
| Glucocorticoid receptor binding | + | 0.6468 | 64.68% |
| Aromatase binding | + | 0.6230 | 62.30% |
| PPAR gamma | + | 0.7038 | 70.38% |
| Honey bee toxicity | - | 0.7445 | 74.45% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9724 | 97.24% |
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 | 99.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.56% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 99.25% | 93.67% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 97.99% | 85.31% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.45% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.38% | 91.11% |
| CHEMBL204 | P00734 | Thrombin | 96.38% | 96.01% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.35% | 96.38% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 96.07% | 98.05% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 95.75% | 95.34% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.35% | 97.21% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 95.05% | 100.00% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 94.82% | 88.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.65% | 94.45% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 94.22% | 96.76% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.04% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.73% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.59% | 91.19% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 93.53% | 94.66% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 92.95% | 98.33% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 92.54% | 96.25% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 92.33% | 81.88% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 92.18% | 83.65% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.82% | 90.71% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.14% | 95.58% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.02% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.47% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.22% | 95.89% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 88.93% | 95.52% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.58% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.33% | 92.88% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.39% | 93.03% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 87.06% | 97.50% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 87.01% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.68% | 99.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.57% | 97.23% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.95% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.67% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 85.63% | 97.50% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 85.56% | 96.67% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 85.32% | 90.48% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.14% | 97.29% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.02% | 98.59% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.42% | 96.90% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.06% | 94.33% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 83.94% | 96.67% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.93% | 96.37% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.06% | 93.18% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 82.01% | 97.53% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 81.80% | 99.23% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 81.43% | 89.33% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.15% | 89.67% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 80.96% | 95.69% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.52% | 96.21% |
| CHEMBL4924 | Q9UK32 | Ribosomal protein S6 kinase alpha 6 | 80.43% | 80.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.15% | 89.00% |
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 | 78076046 |
| LOTUS | LTS0157995 |
| wikiData | Q103818196 |