[15-Hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-6,8,16,18-tetraen-5-yl] 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate
| Internal ID | 2c69e103-c2f8-45c4-a3a8-d5b50fa1ad28 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | [15-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-6,8,16,18-tetraen-5-yl] 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H38N2O7S2/c1-7-16(2)25(35)17(3)26(36)18(4)27(37)40-22-13-9-11-20-15-31(42-6)28(38)32-23-19(10-8-12-21(23)34)14-30(32,41-5)29(39)33(31)24(20)22/h7-13,17-18,21-24,26,34,36H,14-15H2,1-6H3 |
| InChI Key | GPWZATSZSLEEBD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H38N2O7S2 |
| Molecular Weight | 614.80 g/mol |
| Exact Mass | 614.21204390 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [15-Hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-6,8,16,18-tetraen-5-yl] 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/cb674c70-8643-11ee-8505-3b9d57df495d.jpg "2D Structure of [15-Hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-6,8,16,18-tetraen-5-yl] 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7524 | 75.24% |
| Caco-2 | - | 0.8101 | 81.01% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5013 | 50.13% |
| OATP2B1 inhibitior | - | 0.5693 | 56.93% |
| OATP1B1 inhibitior | + | 0.8779 | 87.79% |
| OATP1B3 inhibitior | + | 0.9349 | 93.49% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8399 | 83.99% |
| BSEP inhibitior | + | 0.9205 | 92.05% |
| P-glycoprotein inhibitior | + | 0.7812 | 78.12% |
| P-glycoprotein substrate | + | 0.5661 | 56.61% |
| CYP3A4 substrate | + | 0.6503 | 65.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8879 | 88.79% |
| CYP3A4 inhibition | - | 0.8545 | 85.45% |
| CYP2C9 inhibition | - | 0.7035 | 70.35% |
| CYP2C19 inhibition | - | 0.7150 | 71.50% |
| CYP2D6 inhibition | - | 0.8716 | 87.16% |
| CYP1A2 inhibition | - | 0.7334 | 73.34% |
| CYP2C8 inhibition | - | 0.5879 | 58.79% |
| CYP inhibitory promiscuity | - | 0.5503 | 55.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4817 | 48.17% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.9382 | 93.82% |
| Skin irritation | - | 0.7476 | 74.76% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4509 | 45.09% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8601 | 86.01% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.4901 | 49.01% |
| Acute Oral Toxicity (c) | III | 0.4828 | 48.28% |
| Estrogen receptor binding | + | 0.7966 | 79.66% |
| Androgen receptor binding | + | 0.7535 | 75.35% |
| Thyroid receptor binding | + | 0.6294 | 62.94% |
| Glucocorticoid receptor binding | + | 0.7924 | 79.24% |
| Aromatase binding | + | 0.6189 | 61.89% |
| PPAR gamma | + | 0.7327 | 73.27% |
| Honey bee toxicity | - | 0.6526 | 65.26% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9050 | 90.50% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.05% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.76% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.73% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.52% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.72% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.79% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.34% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.93% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.30% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.89% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.62% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.08% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.69% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.87% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163063646 |
| LOTUS | LTS0194208 |
| wikiData | Q104167372 |