Tetronomycin
| Internal ID | afc2fb3e-0711-4f81-9c39-dd5747e034a4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | 4-hydroxy-3-[(2R)-2-[(1R,2R,6S)-2-[(E)-3-hydroxy-2-[(2S,3S,6R)-6-[(E)-3-[(2S,5S)-5-[(1R)-1-methoxyethyl]oxolan-2-yl]prop-1-enyl]-3-methyloxan-2-yl]prop-1-enyl]-6-methylcyclohexyl]propanoyl]-5-methylidenefuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H50O8/c1-19-9-7-10-24(29(19)21(3)31(36)30-32(37)23(5)40-34(30)38)17-25(18-35)33-20(2)13-14-27(42-33)12-8-11-26-15-16-28(41-26)22(4)39-6/h8,12,17,19-22,24,26-29,33,35,37H,5,7,9-11,13-16,18H2,1-4,6H3/b12-8+,25-17+/t19-,20-,21+,22+,24-,26+,27-,28-,29-,33-/m0/s1 |
| InChI Key | RDKPMGJEUBFWAE-OUIQBBCVSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C34H50O8 |
| Molecular Weight | 586.80 g/mol |
| Exact Mass | 586.35056855 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.76 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8701 | 87.01% |
| Caco-2 | - | 0.8163 | 81.63% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8361 | 83.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8156 | 81.56% |
| OATP1B3 inhibitior | + | 0.9080 | 90.80% |
| MATE1 inhibitior | - | 0.8812 | 88.12% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7621 | 76.21% |
| P-glycoprotein inhibitior | + | 0.7525 | 75.25% |
| P-glycoprotein substrate | + | 0.6526 | 65.26% |
| CYP3A4 substrate | + | 0.7080 | 70.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8873 | 88.73% |
| CYP3A4 inhibition | + | 0.5682 | 56.82% |
| CYP2C9 inhibition | - | 0.8955 | 89.55% |
| CYP2C19 inhibition | - | 0.8374 | 83.74% |
| CYP2D6 inhibition | - | 0.9255 | 92.55% |
| CYP1A2 inhibition | - | 0.7635 | 76.35% |
| CYP2C8 inhibition | + | 0.6454 | 64.54% |
| CYP inhibitory promiscuity | - | 0.8674 | 86.74% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9528 | 95.28% |
| Carcinogenicity (trinary) | Non-required | 0.6426 | 64.26% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9373 | 93.73% |
| Skin irritation | - | 0.6383 | 63.83% |
| Skin corrosion | - | 0.9512 | 95.12% |
| Ames mutagenesis | - | 0.5968 | 59.68% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4500 | 45.00% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.9016 | 90.16% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5644 | 56.44% |
| Acute Oral Toxicity (c) | III | 0.4978 | 49.78% |
| Estrogen receptor binding | + | 0.7996 | 79.96% |
| Androgen receptor binding | + | 0.7058 | 70.58% |
| Thyroid receptor binding | - | 0.6057 | 60.57% |
| Glucocorticoid receptor binding | + | 0.7106 | 71.06% |
| Aromatase binding | + | 0.6528 | 65.28% |
| PPAR gamma | + | 0.6111 | 61.11% |
| Honey bee toxicity | - | 0.7444 | 74.44% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9673 | 96.73% |
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 | 98.63% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.31% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.07% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.92% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.94% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.53% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.39% | 96.09% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.92% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.51% | 94.73% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.92% | 83.57% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.98% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.31% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.97% | 91.07% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.84% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.35% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.61% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.87% | 92.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.60% | 97.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.41% | 90.08% |
| CHEMBL5028 | O14672 | ADAM10 | 80.27% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.07% | 93.56% |
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 | 54750453 |
| LOTUS | LTS0261734 |
| wikiData | Q105234299 |