methyl (2S)-2-hydroxy-3-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]propanoate
| Internal ID | 25f98da7-2686-47d4-b14f-84d38ab36cb4 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | methyl (2S)-2-hydroxy-3-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H26O7S/c1-10-6-4-3-5-7-11(17)15(20)13(8-14(19)23-10)24-9-12(18)16(21)22-2/h10-13,17-18H,3-9H2,1-2H3/t10-,11+,12+,13+/m0/s1 |
| InChI Key | VZIWNOAEUWFTFJ-UMSGYPCISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H26O7S |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.13992434 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of methyl (2S)-2-hydroxy-3-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/ba2bfea0-812e-11ee-be72-f517756f728d.jpg "2D Structure of methyl (2S)-2-hydroxy-3-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7878 | 78.78% |
| Caco-2 | - | 0.5150 | 51.50% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7675 | 76.75% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8803 | 88.03% |
| OATP1B3 inhibitior | + | 0.9230 | 92.30% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8042 | 80.42% |
| BSEP inhibitior | - | 0.7349 | 73.49% |
| P-glycoprotein inhibitior | - | 0.8211 | 82.11% |
| P-glycoprotein substrate | - | 0.7221 | 72.21% |
| CYP3A4 substrate | + | 0.5867 | 58.67% |
| CYP2C9 substrate | - | 0.8042 | 80.42% |
| CYP2D6 substrate | - | 0.8556 | 85.56% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.8756 | 87.56% |
| CYP2C19 inhibition | - | 0.7879 | 78.79% |
| CYP2D6 inhibition | - | 0.9254 | 92.54% |
| CYP1A2 inhibition | - | 0.7416 | 74.16% |
| CYP2C8 inhibition | - | 0.7919 | 79.19% |
| CYP inhibitory promiscuity | - | 0.9660 | 96.60% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.7589 | 75.89% |
| Eye corrosion | - | 0.9757 | 97.57% |
| Eye irritation | - | 0.8737 | 87.37% |
| Skin irritation | - | 0.7832 | 78.32% |
| Skin corrosion | - | 0.9537 | 95.37% |
| Ames mutagenesis | - | 0.5332 | 53.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5251 | 52.51% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6450 | 64.50% |
| skin sensitisation | - | 0.8615 | 86.15% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5535 | 55.35% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6034 | 60.34% |
| Acute Oral Toxicity (c) | III | 0.5562 | 55.62% |
| Estrogen receptor binding | + | 0.7901 | 79.01% |
| Androgen receptor binding | + | 0.7284 | 72.84% |
| Thyroid receptor binding | + | 0.6357 | 63.57% |
| Glucocorticoid receptor binding | + | 0.7860 | 78.60% |
| Aromatase binding | - | 0.6637 | 66.37% |
| PPAR gamma | - | 0.5507 | 55.07% |
| Honey bee toxicity | - | 0.8854 | 88.54% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9360 | 93.60% |
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 | 96.66% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.16% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.01% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.08% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.13% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.89% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.24% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.22% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.88% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.50% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.67% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.99% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.10% | 90.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.66% | 95.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.42% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.92% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.15% | 93.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.14% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.02% | 95.89% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.94% | 92.78% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.41% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.19% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163008644 |
| LOTUS | LTS0228627 |
| wikiData | Q105299789 |