2,10-Dihydroxy-16-(hydroxymethyl)-1,7,9-trimethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione
| Internal ID | 07a109fa-3420-44dc-b82f-5c864f3a2bde |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | 2,10-dihydroxy-16-(hydroxymethyl)-1,7,9-trimethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O7/c1-8-4-9(2)15(23)13-17(25)26-19-6-10(7-21)18(3)16(24)12(19)5-11(14(8)22)20(13,19)27-18/h8-12,16,21,23-24H,4-7H2,1-3H3 |
| InChI Key | OEVGTEZGSWWQLP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O7 |
| Molecular Weight | 378.40 g/mol |
| Exact Mass | 378.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.88 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2,10-Dihydroxy-16-(hydroxymethyl)-1,7,9-trimethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d4648ce0-857b-11ee-a948-5dccc87e144e.jpg "2D Structure of 2,10-Dihydroxy-16-(hydroxymethyl)-1,7,9-trimethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9681 | 96.81% |
| Caco-2 | + | 0.5214 | 52.14% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8171 | 81.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8407 | 84.07% |
| OATP1B3 inhibitior | + | 0.9292 | 92.92% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7364 | 73.64% |
| BSEP inhibitior | - | 0.5613 | 56.13% |
| P-glycoprotein inhibitior | - | 0.7635 | 76.35% |
| P-glycoprotein substrate | - | 0.6114 | 61.14% |
| CYP3A4 substrate | + | 0.6516 | 65.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8763 | 87.63% |
| CYP3A4 inhibition | - | 0.7258 | 72.58% |
| CYP2C9 inhibition | - | 0.8892 | 88.92% |
| CYP2C19 inhibition | - | 0.9269 | 92.69% |
| CYP2D6 inhibition | - | 0.9637 | 96.37% |
| CYP1A2 inhibition | - | 0.8817 | 88.17% |
| CYP2C8 inhibition | - | 0.7749 | 77.49% |
| CYP inhibitory promiscuity | - | 0.9073 | 90.73% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Danger | 0.4645 | 46.45% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9140 | 91.40% |
| Skin irritation | + | 0.5358 | 53.58% |
| Skin corrosion | - | 0.9364 | 93.64% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7049 | 70.49% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5002 | 50.02% |
| skin sensitisation | - | 0.8990 | 89.90% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6066 | 60.66% |
| Acute Oral Toxicity (c) | III | 0.5285 | 52.85% |
| Estrogen receptor binding | + | 0.7735 | 77.35% |
| Androgen receptor binding | + | 0.6782 | 67.82% |
| Thyroid receptor binding | + | 0.6313 | 63.13% |
| Glucocorticoid receptor binding | + | 0.8112 | 81.12% |
| Aromatase binding | + | 0.6341 | 63.41% |
| PPAR gamma | - | 0.5088 | 50.88% |
| Honey bee toxicity | - | 0.8191 | 81.91% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9853 | 98.53% |
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 | 98.33% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.99% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.03% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.89% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.29% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.25% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.27% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.18% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.15% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.29% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.96% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.91% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.85% | 95.93% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.29% | 91.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.20% | 86.33% |
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 | 162815889 |
| LOTUS | LTS0160304 |
| wikiData | Q104193308 |