6-(2,5-Dihydroxyhex-3-en-2-yl)-4,15-dihydroxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one
| Internal ID | 0fae57a4-c395-4379-96d4-1272a36aabff |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 6-(2,5-dihydroxyhex-3-en-2-yl)-4,15-dihydroxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O5/c1-14(26)8-9-24(2,30)22-7-6-20-19-12-21(28)16-10-15(4-5-17(27)11-16)18(19)13-23(29)25(20,22)3/h4,8-9,12,14,16-18,20,22-23,26-27,29-30H,5-7,10-11,13H2,1-3H3 |
| InChI Key | AFQNOXKKFXOCEO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O5 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 6-(2,5-Dihydroxyhex-3-en-2-yl)-4,15-dihydroxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/11a78ea0-86c8-11ee-bf04-cf78d92cec43.jpg "2D Structure of 6-(2,5-Dihydroxyhex-3-en-2-yl)-4,15-dihydroxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | - | 0.6614 | 66.14% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7560 | 75.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8662 | 86.62% |
| OATP1B3 inhibitior | + | 0.9569 | 95.69% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5071 | 50.71% |
| BSEP inhibitior | + | 0.8638 | 86.38% |
| P-glycoprotein inhibitior | - | 0.7141 | 71.41% |
| P-glycoprotein substrate | + | 0.5522 | 55.22% |
| CYP3A4 substrate | + | 0.6722 | 67.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8945 | 89.45% |
| CYP3A4 inhibition | - | 0.9075 | 90.75% |
| CYP2C9 inhibition | - | 0.8288 | 82.88% |
| CYP2C19 inhibition | - | 0.8821 | 88.21% |
| CYP2D6 inhibition | - | 0.9311 | 93.11% |
| CYP1A2 inhibition | - | 0.7635 | 76.35% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9225 | 92.25% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9525 | 95.25% |
| Carcinogenicity (trinary) | Non-required | 0.5908 | 59.08% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9670 | 96.70% |
| Skin irritation | + | 0.6608 | 66.08% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6603 | 66.03% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.6579 | 65.79% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7238 | 72.38% |
| Acute Oral Toxicity (c) | III | 0.5770 | 57.70% |
| Estrogen receptor binding | + | 0.8455 | 84.55% |
| Androgen receptor binding | + | 0.6653 | 66.53% |
| Thyroid receptor binding | + | 0.7031 | 70.31% |
| Glucocorticoid receptor binding | + | 0.7908 | 79.08% |
| Aromatase binding | + | 0.5694 | 56.94% |
| PPAR gamma | + | 0.5660 | 56.60% |
| Honey bee toxicity | - | 0.7431 | 74.31% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9705 | 97.05% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.18% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.08% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.97% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.50% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.77% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.04% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.49% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.84% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.74% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.94% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.78% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.73% | 89.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.20% | 85.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.97% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.59% | 89.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.57% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.14% | 95.56% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.64% | 90.24% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.94% | 96.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.88% | 93.04% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.80% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.25% | 96.43% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.63% | 91.03% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 81.37% | 98.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162878013 |
| LOTUS | LTS0163090 |
| wikiData | Q103816075 |