Methyl 2-hydroxy-3-[(12-methyl-2,5-dioxo-oxacyclododec-3-yl)sulfanyl]propanoate
| Internal ID | b180c497-0599-422b-b344-73409e8e64f8 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | methyl 2-hydroxy-3-[(12-methyl-2,5-dioxo-oxacyclododec-3-yl)sulfanyl]propanoate |
| SMILES (Canonical) | CC1CCCCCCC(=O)CC(C(=O)O1)SCC(C(=O)OC)O |
| SMILES (Isomeric) | CC1CCCCCCC(=O)CC(C(=O)O1)SCC(C(=O)OC)O |
| InChI | InChI=1S/C16H26O6S/c1-11-7-5-3-4-6-8-12(17)9-14(16(20)22-11)23-10-13(18)15(19)21-2/h11,13-14,18H,3-10H2,1-2H3 |
| InChI Key | HFADDBYELHNUNP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26O6S |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.14500972 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.87 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of Methyl 2-hydroxy-3-[(12-methyl-2,5-dioxo-oxacyclododec-3-yl)sulfanyl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-hydroxy-3-12-methyl-25-dioxo-oxacyclododec-3-ylsulfanylpropanoate.jpg "2D Structure of Methyl 2-hydroxy-3-[(12-methyl-2,5-dioxo-oxacyclododec-3-yl)sulfanyl]propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9036 | 90.36% |
| Caco-2 | + | 0.5424 | 54.24% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7570 | 75.70% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.9082 | 90.82% |
| OATP1B3 inhibitior | + | 0.9370 | 93.70% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6891 | 68.91% |
| P-glycoprotein inhibitior | - | 0.7950 | 79.50% |
| P-glycoprotein substrate | - | 0.7022 | 70.22% |
| CYP3A4 substrate | + | 0.5904 | 59.04% |
| CYP2C9 substrate | - | 0.8042 | 80.42% |
| CYP2D6 substrate | - | 0.8556 | 85.56% |
| CYP3A4 inhibition | - | 0.6320 | 63.20% |
| CYP2C9 inhibition | - | 0.8986 | 89.86% |
| CYP2C19 inhibition | - | 0.8414 | 84.14% |
| CYP2D6 inhibition | - | 0.9253 | 92.53% |
| CYP1A2 inhibition | - | 0.7881 | 78.81% |
| CYP2C8 inhibition | - | 0.7907 | 79.07% |
| CYP inhibitory promiscuity | - | 0.9773 | 97.73% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.7777 | 77.77% |
| Eye corrosion | - | 0.9576 | 95.76% |
| Eye irritation | - | 0.8345 | 83.45% |
| Skin irritation | - | 0.7569 | 75.69% |
| Skin corrosion | - | 0.9514 | 95.14% |
| Ames mutagenesis | - | 0.7632 | 76.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4542 | 45.42% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6185 | 61.85% |
| skin sensitisation | - | 0.8331 | 83.31% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.6184 | 61.84% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7550 | 75.50% |
| Acute Oral Toxicity (c) | III | 0.6287 | 62.87% |
| Estrogen receptor binding | + | 0.6755 | 67.55% |
| Androgen receptor binding | + | 0.5904 | 59.04% |
| Thyroid receptor binding | + | 0.5806 | 58.06% |
| Glucocorticoid receptor binding | + | 0.6278 | 62.78% |
| Aromatase binding | - | 0.6436 | 64.36% |
| PPAR gamma | - | 0.5322 | 53.22% |
| Honey bee toxicity | - | 0.8897 | 88.97% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9071 | 90.71% |
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 | 96.39% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.93% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.85% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.96% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.15% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.29% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.38% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.46% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.13% | 99.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.11% | 89.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.88% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.74% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.39% | 92.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.17% | 95.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.46% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.37% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.55% | 90.71% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.49% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.39% | 98.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.34% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162814248 |
| LOTUS | LTS0150153 |
| wikiData | Q104167785 |