5,13-Dihydroxy-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
| Internal ID | 29d855ab-59b4-4f74-abfc-b1d30c38579a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 5,13-dihydroxy-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione |
| SMILES (Canonical) | CC(=O)CC1CCC(C=CC(=O)OC(CCC(C=CC(=O)O1)O)CC(=O)C)O |
| SMILES (Isomeric) | CC(=O)CC1CCC(C=CC(=O)OC(CCC(C=CC(=O)O1)O)CC(=O)C)O |
| InChI | InChI=1S/C20H28O8/c1-13(21)11-17-7-3-15(23)6-10-20(26)28-18(12-14(2)22)8-4-16(24)5-9-19(25)27-17/h5-6,9-10,15-18,23-24H,3-4,7-8,11-12H2,1-2H3 |
| InChI Key | ZHFBLLMNBDEABE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O8 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 1.18 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8775 | 87.75% |
| Caco-2 | - | 0.6369 | 63.69% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7756 | 77.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8948 | 89.48% |
| OATP1B3 inhibitior | + | 0.9328 | 93.28% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5985 | 59.85% |
| P-glycoprotein inhibitior | + | 0.6338 | 63.38% |
| P-glycoprotein substrate | - | 0.8544 | 85.44% |
| CYP3A4 substrate | - | 0.5302 | 53.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8929 | 89.29% |
| CYP3A4 inhibition | - | 0.6165 | 61.65% |
| CYP2C9 inhibition | - | 0.9334 | 93.34% |
| CYP2C19 inhibition | - | 0.9340 | 93.40% |
| CYP2D6 inhibition | - | 0.9420 | 94.20% |
| CYP1A2 inhibition | - | 0.9247 | 92.47% |
| CYP2C8 inhibition | - | 0.9620 | 96.20% |
| CYP inhibitory promiscuity | - | 0.9884 | 98.84% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8543 | 85.43% |
| Carcinogenicity (trinary) | Non-required | 0.6192 | 61.92% |
| Eye corrosion | - | 0.9117 | 91.17% |
| Eye irritation | - | 0.9139 | 91.39% |
| Skin irritation | - | 0.6841 | 68.41% |
| Skin corrosion | - | 0.9006 | 90.06% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3960 | 39.60% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.7502 | 75.02% |
| skin sensitisation | - | 0.8770 | 87.70% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5803 | 58.03% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5637 | 56.37% |
| Acute Oral Toxicity (c) | III | 0.6902 | 69.02% |
| Estrogen receptor binding | + | 0.6213 | 62.13% |
| Androgen receptor binding | - | 0.7288 | 72.88% |
| Thyroid receptor binding | - | 0.6558 | 65.58% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6463 | 64.63% |
| PPAR gamma | - | 0.6112 | 61.12% |
| Honey bee toxicity | - | 0.9603 | 96.03% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.6885 | 68.85% |
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 | 97.06% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.64% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.04% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.87% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.14% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.01% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.98% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.55% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.95% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.78% | 100.00% |
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 | 162879414 |
| LOTUS | LTS0069625 |
| wikiData | Q105375683 |