(1S,3R,6S,9R,12S,13S,14R,15S)-1-(furan-3-yl)-13-hydroxy-6,12,14-trimethyl-2,4,10,16-tetraoxapentacyclo[11.3.1.03,15.06,15.09,14]heptadecane-5,11-dione
| Internal ID | 6e4cf955-6ab1-465d-8449-54a3b9c0d29e |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (1S,3R,6S,9R,12S,13S,14R,15S)-1-(furan-3-yl)-13-hydroxy-6,12,14-trimethyl-2,4,10,16-tetraoxapentacyclo[11.3.1.03,15.06,15.09,14]heptadecane-5,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22O8/c1-10-13(21)25-12-4-6-16(2)14(22)26-15-20(16)17(12,3)18(10,23)9-19(27-15,28-20)11-5-7-24-8-11/h5,7-8,10,12,15,23H,4,6,9H2,1-3H3/t10-,12-,15+,16-,17-,18+,19-,20-/m1/s1 |
| InChI Key | OPBFQXBOZZYFQN-RUEPBKSJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O8 |
| Molecular Weight | 390.40 g/mol |
| Exact Mass | 390.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.60 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,3R,6S,9R,12S,13S,14R,15S)-1-(furan-3-yl)-13-hydroxy-6,12,14-trimethyl-2,4,10,16-tetraoxapentacyclo[11.3.1.03,15.06,15.09,14]heptadecane-5,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/b7335220-857b-11ee-95cb-5b1b48611255.jpg "2D Structure of (1S,3R,6S,9R,12S,13S,14R,15S)-1-(furan-3-yl)-13-hydroxy-6,12,14-trimethyl-2,4,10,16-tetraoxapentacyclo[11.3.1.03,15.06,15.09,14]heptadecane-5,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9549 | 95.49% |
| Caco-2 | + | 0.5577 | 55.77% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6980 | 69.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7997 | 79.97% |
| OATP1B3 inhibitior | - | 0.4235 | 42.35% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7181 | 71.81% |
| P-glycoprotein inhibitior | - | 0.5683 | 56.83% |
| P-glycoprotein substrate | - | 0.5865 | 58.65% |
| CYP3A4 substrate | + | 0.6914 | 69.14% |
| CYP2C9 substrate | - | 0.8141 | 81.41% |
| CYP2D6 substrate | - | 0.8514 | 85.14% |
| CYP3A4 inhibition | - | 0.6152 | 61.52% |
| CYP2C9 inhibition | - | 0.9120 | 91.20% |
| CYP2C19 inhibition | - | 0.9042 | 90.42% |
| CYP2D6 inhibition | - | 0.9594 | 95.94% |
| CYP1A2 inhibition | - | 0.8053 | 80.53% |
| CYP2C8 inhibition | + | 0.4462 | 44.62% |
| CYP inhibitory promiscuity | - | 0.9787 | 97.87% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4831 | 48.31% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9238 | 92.38% |
| Skin irritation | - | 0.5693 | 56.93% |
| Skin corrosion | - | 0.7934 | 79.34% |
| Ames mutagenesis | - | 0.5370 | 53.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6197 | 61.97% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8907 | 89.07% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6273 | 62.73% |
| Acute Oral Toxicity (c) | I | 0.4533 | 45.33% |
| Estrogen receptor binding | + | 0.8637 | 86.37% |
| Androgen receptor binding | + | 0.7759 | 77.59% |
| Thyroid receptor binding | + | 0.6588 | 65.88% |
| Glucocorticoid receptor binding | + | 0.7062 | 70.62% |
| Aromatase binding | + | 0.7402 | 74.02% |
| PPAR gamma | + | 0.6638 | 66.38% |
| Honey bee toxicity | - | 0.8418 | 84.18% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9457 | 94.57% |
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 | 92.21% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.93% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.21% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.04% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.62% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.38% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.02% | 97.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.90% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.67% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.60% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.75% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.15% | 94.80% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.74% | 97.25% |
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 | 10691789 |
| LOTUS | LTS0072655 |
| wikiData | Q105195950 |