13-Deoxytetrodecamycin
| Internal ID | 9a514d4f-570f-4858-a94c-73bdb6413885 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (1S,2R,7R,8S,9S,17S)-8-hydroxy-1,17-dimethyl-12-methylidene-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-ene-14,16-dione |
| SMILES (Canonical) | CC1C2C(C3CCCCC3C1(C(=O)C4=C(O2)C(=C)OC4=O)C)O |
| SMILES (Isomeric) | C[C@@H]1[C@H]2[C@H]([C@@H]3CCCC[C@H]3[C@@]1(C(=O)C4=C(O2)C(=C)OC4=O)C)O |
| InChI | InChI=1S/C18H22O5/c1-8-14-13(19)10-6-4-5-7-11(10)18(8,3)16(20)12-15(23-14)9(2)22-17(12)21/h8,10-11,13-14,19H,2,4-7H2,1,3H3/t8-,10-,11-,13+,14+,18-/m1/s1 |
| InChI Key | SJSWTFWTXIPTLS-REEPCMNESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H22O5 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.10 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9822 | 98.22% |
| Caco-2 | + | 0.7105 | 71.05% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8384 | 83.84% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.8771 | 87.71% |
| OATP1B3 inhibitior | + | 0.8384 | 83.84% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5842 | 58.42% |
| BSEP inhibitior | - | 0.9378 | 93.78% |
| P-glycoprotein inhibitior | - | 0.7356 | 73.56% |
| P-glycoprotein substrate | - | 0.8366 | 83.66% |
| CYP3A4 substrate | + | 0.6430 | 64.30% |
| CYP2C9 substrate | - | 0.7952 | 79.52% |
| CYP2D6 substrate | - | 0.8537 | 85.37% |
| CYP3A4 inhibition | - | 0.8032 | 80.32% |
| CYP2C9 inhibition | - | 0.8063 | 80.63% |
| CYP2C19 inhibition | - | 0.8494 | 84.94% |
| CYP2D6 inhibition | - | 0.9322 | 93.22% |
| CYP1A2 inhibition | - | 0.5510 | 55.10% |
| CYP2C8 inhibition | - | 0.7455 | 74.55% |
| CYP inhibitory promiscuity | - | 0.9233 | 92.33% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4583 | 45.83% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.9342 | 93.42% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8721 | 87.21% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4648 | 46.48% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6302 | 63.02% |
| skin sensitisation | - | 0.7726 | 77.26% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6226 | 62.26% |
| Acute Oral Toxicity (c) | III | 0.3576 | 35.76% |
| Estrogen receptor binding | + | 0.6898 | 68.98% |
| Androgen receptor binding | + | 0.5725 | 57.25% |
| Thyroid receptor binding | - | 0.5279 | 52.79% |
| Glucocorticoid receptor binding | + | 0.5991 | 59.91% |
| Aromatase binding | + | 0.6302 | 63.02% |
| PPAR gamma | + | 0.5326 | 53.26% |
| Honey bee toxicity | - | 0.8386 | 83.86% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 94.93% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.48% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.54% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.42% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.64% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.54% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.24% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.36% | 89.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.09% | 86.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.85% | 94.78% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.29% | 96.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.90% | 97.05% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 82.23% | 97.63% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.56% | 96.43% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.47% | 95.38% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.47% | 83.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.07% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.02% | 93.03% |
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 | 122372568 |
| LOTUS | LTS0087079 |
| wikiData | Q105254537 |