1-[2-[[3-(3-bromo-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-4-methylpentanoyl]-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
| Internal ID | 8f457616-f720-47a4-a50c-b772885e1694 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | 1-[2-[[3-(3-bromo-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-4-methylpentanoyl]-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H45BrN6O6/c1-16(2)11-21(35-27(41)25(39)13-17-5-8-24(38)20(30)12-17)28(42)36-22-15-19(37)7-6-18(22)14-23(36)26(40)33-9-3-4-10-34-29(31)32/h5,8,12,16,18-19,21-23,25,37-39H,3-4,6-7,9-11,13-15H2,1-2H3,(H,33,40)(H,35,41)(H4,31,32,34) |
| InChI Key | HVTUJLWYHRJFCH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H45BrN6O6 |
| Molecular Weight | 653.60 g/mol |
| Exact Mass | 652.25840 g/mol |
| Topological Polar Surface Area (TPSA) | 204.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 0.89 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 1-[2-[[3-(3-bromo-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-4-methylpentanoyl]-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/c951a820-83b2-11ee-8be4-b7a29abba6a4.jpg "2D Structure of 1-[2-[[3-(3-bromo-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-4-methylpentanoyl]-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9667 | 96.67% |
| Caco-2 | - | 0.8604 | 86.04% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5169 | 51.69% |
| OATP2B1 inhibitior | - | 0.7148 | 71.48% |
| OATP1B1 inhibitior | + | 0.8589 | 85.89% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7393 | 73.93% |
| P-glycoprotein inhibitior | + | 0.6610 | 66.10% |
| P-glycoprotein substrate | + | 0.8944 | 89.44% |
| CYP3A4 substrate | + | 0.7140 | 71.40% |
| CYP2C9 substrate | - | 0.6150 | 61.50% |
| CYP2D6 substrate | - | 0.7568 | 75.68% |
| CYP3A4 inhibition | - | 0.6521 | 65.21% |
| CYP2C9 inhibition | - | 0.7242 | 72.42% |
| CYP2C19 inhibition | - | 0.6281 | 62.81% |
| CYP2D6 inhibition | - | 0.8510 | 85.10% |
| CYP1A2 inhibition | - | 0.7859 | 78.59% |
| CYP2C8 inhibition | + | 0.5374 | 53.74% |
| CYP inhibitory promiscuity | - | 0.7851 | 78.51% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8221 | 82.21% |
| Carcinogenicity (trinary) | Non-required | 0.5783 | 57.83% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9373 | 93.73% |
| Skin irritation | - | 0.7602 | 76.02% |
| Skin corrosion | - | 0.9196 | 91.96% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4612 | 46.12% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8432 | 84.32% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.9471 | 94.71% |
| Acute Oral Toxicity (c) | III | 0.6180 | 61.80% |
| Estrogen receptor binding | + | 0.7989 | 79.89% |
| Androgen receptor binding | + | 0.7293 | 72.93% |
| Thyroid receptor binding | + | 0.5184 | 51.84% |
| Glucocorticoid receptor binding | + | 0.6383 | 63.83% |
| Aromatase binding | + | 0.6432 | 64.32% |
| PPAR gamma | + | 0.6860 | 68.60% |
| Honey bee toxicity | - | 0.7658 | 76.58% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9160 | 91.60% |
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 | 99.85% | 98.95% |
| CHEMBL204 | P00734 | Thrombin | 99.63% | 96.01% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.37% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.21% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.67% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.50% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 97.12% | 90.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.99% | 98.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 96.23% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.42% | 93.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.42% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.28% | 98.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.24% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.12% | 92.88% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 93.00% | 98.44% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.51% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.24% | 96.38% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.16% | 85.31% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 91.05% | 83.10% |
| CHEMBL5028 | O14672 | ADAM10 | 90.31% | 97.50% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.11% | 96.61% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.70% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.41% | 95.56% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 89.03% | 100.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 88.55% | 96.67% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.30% | 97.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.08% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.88% | 90.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.77% | 97.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.62% | 91.19% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.86% | 89.62% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.49% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.44% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.41% | 95.89% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 85.27% | 99.23% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 84.92% | 95.34% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.89% | 97.14% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.26% | 90.24% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.62% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.17% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.55% | 98.75% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.22% | 89.67% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.56% | 96.90% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.54% | 96.25% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 81.42% | 96.67% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.22% | 91.24% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.57% | 93.00% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 80.30% | 88.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 78160240 |
| LOTUS | LTS0087862 |
| wikiData | Q104168442 |