CID 163062646
| Internal ID | ff312fe3-9e48-45f4-827b-e241a607cc41 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 8,16-dihydroxy-4-(hydroxymethyl)-6,10-dimethyl-17-propyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-1(16)-ene-11,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O7/c1-4-5-14-18-9-16(24)12(2)8-17(25)20-13(3)10-22(11-23,29-20)7-6-15(19(14)26)21(27)28-18/h12-14,17-18,20,23,25-26H,4-11H2,1-3H3 |
| InChI Key | DDAHCKDQWUJWKG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O7 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9783 | 97.83% |
| Caco-2 | - | 0.5356 | 53.56% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8417 | 84.17% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8279 | 82.79% |
| OATP1B3 inhibitior | + | 0.9510 | 95.10% |
| MATE1 inhibitior | - | 0.8812 | 88.12% |
| OCT2 inhibitior | + | 0.5136 | 51.36% |
| BSEP inhibitior | - | 0.5679 | 56.79% |
| P-glycoprotein inhibitior | - | 0.6973 | 69.73% |
| P-glycoprotein substrate | + | 0.5160 | 51.60% |
| CYP3A4 substrate | + | 0.6659 | 66.59% |
| CYP2C9 substrate | - | 0.8034 | 80.34% |
| CYP2D6 substrate | - | 0.8825 | 88.25% |
| CYP3A4 inhibition | + | 0.7001 | 70.01% |
| CYP2C9 inhibition | - | 0.8769 | 87.69% |
| CYP2C19 inhibition | - | 0.9285 | 92.85% |
| CYP2D6 inhibition | - | 0.9515 | 95.15% |
| CYP1A2 inhibition | - | 0.8823 | 88.23% |
| CYP2C8 inhibition | - | 0.6184 | 61.84% |
| CYP inhibitory promiscuity | - | 0.9393 | 93.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.5681 | 56.81% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9340 | 93.40% |
| Skin irritation | + | 0.7258 | 72.58% |
| Skin corrosion | - | 0.9301 | 93.01% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5948 | 59.48% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5301 | 53.01% |
| skin sensitisation | - | 0.9258 | 92.58% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5682 | 56.82% |
| Acute Oral Toxicity (c) | III | 0.5691 | 56.91% |
| Estrogen receptor binding | + | 0.7149 | 71.49% |
| Androgen receptor binding | + | 0.7104 | 71.04% |
| Thyroid receptor binding | - | 0.6013 | 60.13% |
| Glucocorticoid receptor binding | + | 0.7394 | 73.94% |
| Aromatase binding | + | 0.5450 | 54.50% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7948 | 79.48% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9575 | 95.75% |
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 |
|---|---|---|---|---|
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 99.18% | 96.61% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.11% | 85.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 96.12% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.08% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.05% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.68% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.72% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.46% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.30% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.89% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.45% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.02% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.24% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.49% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.90% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.88% | 93.56% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.41% | 95.38% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.90% | 95.93% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.86% | 96.37% |
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 | 163062646 |
| LOTUS | LTS0161501 |
| wikiData | Q103818283 |