methyl (2R,4R,6S,7R,8Z,11S)-6,7,15-trihydroxy-17-methoxy-11-methyl-13-oxo-3,12-dioxatricyclo[12.4.0.02,4]octadeca-1(14),8,15,17-tetraene-7-carboxylate
| Internal ID | 72ed81ad-98dd-4da7-a405-17a3a550b23b |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | methyl (2R,4R,6S,7R,8Z,11S)-6,7,15-trihydroxy-17-methoxy-11-methyl-13-oxo-3,12-dioxatricyclo[12.4.0.02,4]octadeca-1(14),8,15,17-tetraene-7-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O9/c1-10-5-4-6-20(25,19(24)27-3)15(22)9-14-17(29-14)12-7-11(26-2)8-13(21)16(12)18(23)28-10/h4,6-8,10,14-15,17,21-22,25H,5,9H2,1-3H3/b6-4-/t10-,14+,15-,17+,20+/m0/s1 |
| InChI Key | KFYHMUXHQAGCDJ-VTQWQPDJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H24O9 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.00 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of methyl (2R,4R,6S,7R,8Z,11S)-6,7,15-trihydroxy-17-methoxy-11-methyl-13-oxo-3,12-dioxatricyclo[12.4.0.02,4]octadeca-1(14),8,15,17-tetraene-7-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/e0cf14c0-8773-11ee-8482-e1ef8b910e1a.jpg "2D Structure of methyl (2R,4R,6S,7R,8Z,11S)-6,7,15-trihydroxy-17-methoxy-11-methyl-13-oxo-3,12-dioxatricyclo[12.4.0.02,4]octadeca-1(14),8,15,17-tetraene-7-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9274 | 92.74% |
| Caco-2 | - | 0.6522 | 65.22% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4634 | 46.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8816 | 88.16% |
| OATP1B3 inhibitior | + | 0.9037 | 90.37% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5249 | 52.49% |
| P-glycoprotein inhibitior | - | 0.5074 | 50.74% |
| P-glycoprotein substrate | - | 0.6789 | 67.89% |
| CYP3A4 substrate | + | 0.6816 | 68.16% |
| CYP2C9 substrate | - | 0.6055 | 60.55% |
| CYP2D6 substrate | - | 0.8456 | 84.56% |
| CYP3A4 inhibition | - | 0.6280 | 62.80% |
| CYP2C9 inhibition | - | 0.9337 | 93.37% |
| CYP2C19 inhibition | - | 0.9028 | 90.28% |
| CYP2D6 inhibition | - | 0.9038 | 90.38% |
| CYP1A2 inhibition | - | 0.8148 | 81.48% |
| CYP2C8 inhibition | - | 0.5862 | 58.62% |
| CYP inhibitory promiscuity | - | 0.9760 | 97.60% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Non-required | 0.4213 | 42.13% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.9294 | 92.94% |
| Skin irritation | - | 0.7167 | 71.67% |
| Skin corrosion | - | 0.9103 | 91.03% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6457 | 64.57% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7871 | 78.71% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6139 | 61.39% |
| Acute Oral Toxicity (c) | III | 0.4108 | 41.08% |
| Estrogen receptor binding | + | 0.8064 | 80.64% |
| Androgen receptor binding | + | 0.7147 | 71.47% |
| Thyroid receptor binding | + | 0.5544 | 55.44% |
| Glucocorticoid receptor binding | + | 0.8085 | 80.85% |
| Aromatase binding | + | 0.6269 | 62.69% |
| PPAR gamma | + | 0.6778 | 67.78% |
| Honey bee toxicity | - | 0.7991 | 79.91% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9383 | 93.83% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.82% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.93% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 96.81% | 91.07% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.96% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.49% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.24% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.06% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.36% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.30% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.79% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.00% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.69% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.33% | 99.15% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.52% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.24% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.19% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.67% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.99% | 86.33% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 85.71% | 96.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 85.10% | 80.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 83.72% | 91.79% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.53% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.29% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.81% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.81% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.73% | 94.73% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.20% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.70% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.09% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163185620 |
| LOTUS | LTS0169190 |
| wikiData | Q105140621 |