[(1S)-1-carboxy-2-[2-[[(1S,2S,3S,8S)-1-hydroxy-3,8-dimethyl-5-(3-methylbut-2-enoylamino)-7-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]sulfanyl]-1H-imidazol-5-yl]ethyl]-trimethylazanium
| Internal ID | 8dee8e95-c239-46b5-8650-845d014452a8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Histidine and derivatives |
| IUPAC Name | [(1S)-1-carboxy-2-[2-[[(1S,2S,3S,8S)-1-hydroxy-3,8-dimethyl-5-(3-methylbut-2-enoylamino)-7-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]sulfanyl]-1H-imidazol-5-yl]ethyl]-trimethylazanium |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H33N5O5S/c1-12(2)8-18(30)26-17-10-16(29)23(4)20(31)19(13(3)27(17)23)34-22-24-11-14(25-22)9-15(21(32)33)28(5,6)7/h8,10-11,13,15,19-20,31H,9H2,1-7H3,(H2-,24,25,26,29,30,32,33)/p+1/t13-,15-,19-,20+,23+/m0/s1 |
| InChI Key | SAPJXBIMTXJROH-HVUPQINQSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34N5O5S+ |
| Molecular Weight | 492.60 g/mol |
| Exact Mass | 492.22806538 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 0.90 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(1S)-1-carboxy-2-[2-[[(1S,2S,3S,8S)-1-hydroxy-3,8-dimethyl-5-(3-methylbut-2-enoylamino)-7-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]sulfanyl]-1H-imidazol-5-yl]ethyl]-trimethylazanium](https://plantaedb.com/storage/docs/compounds/2023/11/9f465390-82c6-11ee-946a-65a7587d98d2.jpg "2D Structure of [(1S)-1-carboxy-2-[2-[[(1S,2S,3S,8S)-1-hydroxy-3,8-dimethyl-5-(3-methylbut-2-enoylamino)-7-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]sulfanyl]-1H-imidazol-5-yl]ethyl]-trimethylazanium")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5866 | 58.66% |
| Caco-2 | - | 0.7672 | 76.72% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.4018 | 40.18% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.8489 | 84.89% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.9009 | 90.09% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9331 | 93.31% |
| P-glycoprotein inhibitior | - | 0.4857 | 48.57% |
| P-glycoprotein substrate | + | 0.7051 | 70.51% |
| CYP3A4 substrate | + | 0.6458 | 64.58% |
| CYP2C9 substrate | + | 0.5959 | 59.59% |
| CYP2D6 substrate | - | 0.8432 | 84.32% |
| CYP3A4 inhibition | - | 0.9520 | 95.20% |
| CYP2C9 inhibition | - | 0.7131 | 71.31% |
| CYP2C19 inhibition | - | 0.6973 | 69.73% |
| CYP2D6 inhibition | - | 0.8637 | 86.37% |
| CYP1A2 inhibition | - | 0.6719 | 67.19% |
| CYP2C8 inhibition | + | 0.5744 | 57.44% |
| CYP inhibitory promiscuity | - | 0.8634 | 86.34% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5180 | 51.80% |
| Eye corrosion | - | 0.9802 | 98.02% |
| Eye irritation | - | 0.9402 | 94.02% |
| Skin irritation | - | 0.7536 | 75.36% |
| Skin corrosion | - | 0.9142 | 91.42% |
| Ames mutagenesis | + | 0.5063 | 50.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4704 | 47.04% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5460 | 54.60% |
| skin sensitisation | - | 0.8163 | 81.63% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7992 | 79.92% |
| Acute Oral Toxicity (c) | III | 0.5507 | 55.07% |
| Estrogen receptor binding | + | 0.5489 | 54.89% |
| Androgen receptor binding | + | 0.6910 | 69.10% |
| Thyroid receptor binding | + | 0.5622 | 56.22% |
| Glucocorticoid receptor binding | + | 0.5667 | 56.67% |
| Aromatase binding | + | 0.7012 | 70.12% |
| PPAR gamma | + | 0.7003 | 70.03% |
| Honey bee toxicity | - | 0.8174 | 81.74% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9013 | 90.13% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 98.20% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.60% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.30% | 85.14% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 94.76% | 81.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.56% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.76% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.48% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.10% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.93% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.77% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.47% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.66% | 94.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.47% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.32% | 90.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.96% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.29% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.32% | 96.90% |
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 | 122376923 |
| LOTUS | LTS0270236 |
| wikiData | Q105249031 |