[(1R,4S,5S,11R,14S,15S)-5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraen-15-yl] acetate
| Internal ID | eaaceafa-8dc8-4f7b-9681-c003db4eb69d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | [(1R,4S,5S,11R,14S,15S)-5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraen-15-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C=COC=C2C1N3C(=O)C4(CC5=CC=CC(C5N4C(=O)C3(C2)SC)O)SC |
| SMILES (Isomeric) | CC(=O)O[C@H]1C=COC=C2[C@@H]1N3C(=O)[C@@]4(CC5=CC=C[C@@H]([C@H]5N4C(=O)[C@@]3(C2)SC)O)SC |
| InChI | InChI=1S/C22H24N2O6S2/c1-12(25)30-16-7-8-29-11-14-10-22(32-3)19(27)23-17-13(5-4-6-15(17)26)9-21(23,31-2)20(28)24(22)18(14)16/h4-8,11,15-18,26H,9-10H2,1-3H3/t15-,16-,17-,18-,21+,22+/m0/s1 |
| InChI Key | JMCDMHGWWJHEDF-NEEVBFIGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24N2O6S2 |
| Molecular Weight | 476.60 g/mol |
| Exact Mass | 476.10757884 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 1.54 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1R,4S,5S,11R,14S,15S)-5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraen-15-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/bc0ad880-8627-11ee-8c91-bff38642b2e4.jpg "2D Structure of [(1R,4S,5S,11R,14S,15S)-5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraen-15-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7460 | 74.60% |
| Caco-2 | - | 0.6209 | 62.09% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4102 | 41.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8807 | 88.07% |
| OATP1B3 inhibitior | + | 0.9354 | 93.54% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6699 | 66.99% |
| P-glycoprotein inhibitior | + | 0.6365 | 63.65% |
| P-glycoprotein substrate | - | 0.5462 | 54.62% |
| CYP3A4 substrate | + | 0.6378 | 63.78% |
| CYP2C9 substrate | - | 0.8287 | 82.87% |
| CYP2D6 substrate | - | 0.8617 | 86.17% |
| CYP3A4 inhibition | - | 0.8393 | 83.93% |
| CYP2C9 inhibition | - | 0.6941 | 69.41% |
| CYP2C19 inhibition | - | 0.6805 | 68.05% |
| CYP2D6 inhibition | - | 0.8858 | 88.58% |
| CYP1A2 inhibition | - | 0.7117 | 71.17% |
| CYP2C8 inhibition | - | 0.6046 | 60.46% |
| CYP inhibitory promiscuity | - | 0.6542 | 65.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4898 | 48.98% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.9531 | 95.31% |
| Skin irritation | - | 0.7513 | 75.13% |
| Skin corrosion | - | 0.9226 | 92.26% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3908 | 39.08% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8489 | 84.89% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.7119 | 71.19% |
| Acute Oral Toxicity (c) | III | 0.5208 | 52.08% |
| Estrogen receptor binding | + | 0.7105 | 71.05% |
| Androgen receptor binding | + | 0.7128 | 71.28% |
| Thyroid receptor binding | + | 0.6493 | 64.93% |
| Glucocorticoid receptor binding | + | 0.7210 | 72.10% |
| Aromatase binding | - | 0.5628 | 56.28% |
| PPAR gamma | + | 0.5174 | 51.74% |
| Honey bee toxicity | - | 0.7477 | 74.77% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5450 | 54.50% |
| Fish aquatic toxicity | + | 0.9126 | 91.26% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.57% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.80% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.44% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.28% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.07% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.37% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.38% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.08% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.32% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.61% | 85.14% |
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 | 57327796 |
| LOTUS | LTS0170929 |
| wikiData | Q105131253 |