[15-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-5-yl] 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate
| Internal ID | 329be2e7-c3ec-475f-b063-ad4574c571c9 |
| 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-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraen-5-yl] 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H38N2O8S2/c1-7-16(2)25(35)17(3)26(36)18(4)27(37)41-22-10-8-9-19-13-30(42-5)28(38)32-23-20(15-40-12-11-21(23)34)14-31(32,43-6)29(39)33(30)24(19)22/h7-12,15,17-18,21-24,26,34,36H,13-14H2,1-6H3 |
| InChI Key | DBVGKRIYSSJHML-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H38N2O8S2 |
| Molecular Weight | 630.80 g/mol |
| Exact Mass | 630.20695852 g/mol |
| Topological Polar Surface Area (TPSA) | 184.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.69 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [15-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-5-yl] 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/fbb994c0-7f93-11ee-8c0a-5195bb100320.jpg "2D Structure of [15-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-5-yl] 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6694 | 66.94% |
| Caco-2 | - | 0.8115 | 81.15% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4252 | 42.52% |
| OATP2B1 inhibitior | - | 0.5641 | 56.41% |
| OATP1B1 inhibitior | + | 0.8417 | 84.17% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9320 | 93.20% |
| P-glycoprotein inhibitior | + | 0.8049 | 80.49% |
| P-glycoprotein substrate | + | 0.6459 | 64.59% |
| CYP3A4 substrate | + | 0.6811 | 68.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8851 | 88.51% |
| CYP3A4 inhibition | - | 0.8505 | 85.05% |
| CYP2C9 inhibition | - | 0.7176 | 71.76% |
| CYP2C19 inhibition | - | 0.7100 | 71.00% |
| CYP2D6 inhibition | - | 0.8802 | 88.02% |
| CYP1A2 inhibition | - | 0.7425 | 74.25% |
| CYP2C8 inhibition | + | 0.5594 | 55.94% |
| CYP inhibitory promiscuity | - | 0.6367 | 63.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4758 | 47.58% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | - | 0.9370 | 93.70% |
| Skin irritation | - | 0.7498 | 74.98% |
| Skin corrosion | - | 0.9229 | 92.29% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3991 | 39.91% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8493 | 84.93% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.5741 | 57.41% |
| Acute Oral Toxicity (c) | III | 0.5127 | 51.27% |
| Estrogen receptor binding | + | 0.8239 | 82.39% |
| Androgen receptor binding | + | 0.7525 | 75.25% |
| Thyroid receptor binding | + | 0.6348 | 63.48% |
| Glucocorticoid receptor binding | + | 0.7967 | 79.67% |
| Aromatase binding | + | 0.6303 | 63.03% |
| PPAR gamma | + | 0.7430 | 74.30% |
| Honey bee toxicity | - | 0.6660 | 66.60% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9161 | 91.61% |
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 | 96.53% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.70% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.53% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.38% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.04% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.57% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.41% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.46% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.44% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.73% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.47% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.61% | 90.00% |
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 | 162930611 |
| LOTUS | LTS0107225 |
| wikiData | Q105103620 |