[2-Chloro-4-[3-[[1-[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl]phenyl] hydrogen sulfate
| Internal ID | 2715a775-5399-47c8-8fb9-89ea7c61519b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives |
| IUPAC Name | [2-chloro-4-[3-[[1-[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl]phenyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H45ClN6O10S/c1-16(2)10-22(36-28(42)25(40)12-17-5-8-26(21(31)11-17)47-48(44,45)46)29(43)37-23-14-20(39)7-6-18(23)13-24(37)27(41)35-19(15-38)4-3-9-34-30(32)33/h5,8,11,15-16,18-20,22-25,39-40H,3-4,6-7,9-10,12-14H2,1-2H3,(H,35,41)(H,36,42)(H4,32,33,34)(H,44,45,46) |
| InChI Key | CUWDICYBIPXADQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H45ClN6O10S |
| Molecular Weight | 717.20 g/mol |
| Exact Mass | 716.2606405 g/mol |
| Topological Polar Surface Area (TPSA) | 272.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | -0.18 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of [2-Chloro-4-[3-[[1-[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl]phenyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/5d921b80-83a3-11ee-b886-4b87b4b53d77.jpg "2D Structure of [2-Chloro-4-[3-[[1-[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl]phenyl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8966 | 89.66% |
| Caco-2 | - | 0.8614 | 86.14% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.4766 | 47.66% |
| OATP2B1 inhibitior | + | 0.5664 | 56.64% |
| OATP1B1 inhibitior | + | 0.8525 | 85.25% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8384 | 83.84% |
| P-glycoprotein inhibitior | + | 0.7340 | 73.40% |
| P-glycoprotein substrate | + | 0.8869 | 88.69% |
| CYP3A4 substrate | + | 0.7552 | 75.52% |
| CYP2C9 substrate | - | 0.6120 | 61.20% |
| CYP2D6 substrate | - | 0.8016 | 80.16% |
| CYP3A4 inhibition | - | 0.5931 | 59.31% |
| CYP2C9 inhibition | - | 0.6920 | 69.20% |
| CYP2C19 inhibition | - | 0.6236 | 62.36% |
| CYP2D6 inhibition | - | 0.8422 | 84.22% |
| CYP1A2 inhibition | - | 0.7125 | 71.25% |
| CYP2C8 inhibition | + | 0.7030 | 70.30% |
| CYP inhibitory promiscuity | - | 0.7186 | 71.86% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.5235 | 52.35% |
| Carcinogenicity (trinary) | Non-required | 0.5753 | 57.53% |
| Eye corrosion | - | 0.9759 | 97.59% |
| Eye irritation | - | 0.9262 | 92.62% |
| Skin irritation | - | 0.7542 | 75.42% |
| Skin corrosion | - | 0.9087 | 90.87% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5392 | 53.92% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5497 | 54.97% |
| skin sensitisation | - | 0.8259 | 82.59% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8098 | 80.98% |
| Acute Oral Toxicity (c) | III | 0.5804 | 58.04% |
| Estrogen receptor binding | + | 0.8213 | 82.13% |
| Androgen receptor binding | + | 0.7007 | 70.07% |
| Thyroid receptor binding | + | 0.5601 | 56.01% |
| Glucocorticoid receptor binding | + | 0.6589 | 65.89% |
| Aromatase binding | + | 0.6561 | 65.61% |
| PPAR gamma | + | 0.7120 | 71.20% |
| Honey bee toxicity | - | 0.7257 | 72.57% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5546 | 55.46% |
| Fish aquatic toxicity | + | 0.9850 | 98.50% |
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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.96% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.60% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.35% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.07% | 94.45% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 97.33% | 85.31% |
| CHEMBL4072 | P07858 | Cathepsin B | 97.12% | 93.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.70% | 96.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 96.02% | 90.24% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.84% | 98.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.53% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.40% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.38% | 90.71% |
| CHEMBL204 | P00734 | Thrombin | 94.53% | 96.01% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.15% | 97.14% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 93.87% | 94.66% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.79% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.45% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 93.08% | 96.90% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.72% | 91.19% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 91.74% | 95.38% |
| CHEMBL5028 | O14672 | ADAM10 | 91.55% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.41% | 90.17% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 90.24% | 95.34% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.16% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.08% | 98.05% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 89.53% | 96.67% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.83% | 100.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 88.59% | 95.88% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.49% | 97.21% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.94% | 100.00% |
| CHEMBL1801 | P00747 | Plasminogen | 87.75% | 92.44% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 87.64% | 96.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.47% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.46% | 96.47% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.95% | 92.88% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.86% | 91.03% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.02% | 95.50% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.59% | 92.29% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.07% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.02% | 91.11% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 84.73% | 95.52% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.19% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.96% | 99.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.86% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.47% | 90.00% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 83.39% | 96.06% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.43% | 94.33% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.98% | 93.04% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 81.84% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.78% | 93.03% |
| CHEMBL4805 | Q99572 | P2X purinoceptor 7 | 81.62% | 97.50% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.90% | 89.62% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.36% | 95.58% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.33% | 93.81% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.15% | 98.59% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.01% | 96.67% |
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 | 56660478 |
| LOTUS | LTS0059642 |
| wikiData | Q104887570 |