8,14,16,21-Tetrahydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
| Internal ID | 83c73040-d3d0-423b-9794-435d18343d38 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 8,14,16,21-tetrahydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one |
| SMILES (Canonical) | CC1CCC(C=CC=CC(CC(CC=CC=CC(CC=CC=CC(=O)O1)O)O)O)O |
| SMILES (Isomeric) | CC1CCC(C=CC=CC(CC(CC=CC=CC(CC=CC=CC(=O)O1)O)O)O)O |
| InChI | InChI=1S/C24H34O6/c1-19-16-17-21(26)12-8-9-14-23(28)18-22(27)13-6-2-4-10-20(25)11-5-3-7-15-24(29)30-19/h2-10,12,14-15,19-23,25-28H,11,13,16-18H2,1H3 |
| InChI Key | CVFXTHLJDCCOQN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O6 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.66 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8594 | 85.94% |
| Caco-2 | - | 0.7441 | 74.41% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6314 | 63.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8718 | 87.18% |
| OATP1B3 inhibitior | + | 0.9588 | 95.88% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5976 | 59.76% |
| P-glycoprotein inhibitior | - | 0.5383 | 53.83% |
| P-glycoprotein substrate | - | 0.7429 | 74.29% |
| CYP3A4 substrate | + | 0.6047 | 60.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8873 | 88.73% |
| CYP3A4 inhibition | - | 0.6842 | 68.42% |
| CYP2C9 inhibition | - | 0.9133 | 91.33% |
| CYP2C19 inhibition | - | 0.8630 | 86.30% |
| CYP2D6 inhibition | - | 0.9440 | 94.40% |
| CYP1A2 inhibition | - | 0.7128 | 71.28% |
| CYP2C8 inhibition | - | 0.8939 | 89.39% |
| CYP inhibitory promiscuity | - | 0.9662 | 96.62% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.6595 | 65.95% |
| Eye corrosion | - | 0.8910 | 89.10% |
| Eye irritation | - | 0.9443 | 94.43% |
| Skin irritation | + | 0.5875 | 58.75% |
| Skin corrosion | - | 0.5508 | 55.08% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5494 | 54.94% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5764 | 57.64% |
| skin sensitisation | - | 0.8472 | 84.72% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5497 | 54.97% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5375 | 53.75% |
| Acute Oral Toxicity (c) | III | 0.5969 | 59.69% |
| Estrogen receptor binding | + | 0.7587 | 75.87% |
| Androgen receptor binding | - | 0.5203 | 52.03% |
| Thyroid receptor binding | - | 0.6018 | 60.18% |
| Glucocorticoid receptor binding | - | 0.4918 | 49.18% |
| Aromatase binding | - | 0.5563 | 55.63% |
| PPAR gamma | + | 0.5847 | 58.47% |
| Honey bee toxicity | - | 0.8469 | 84.69% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.5293 | 52.93% |
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 | 91.36% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.43% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.31% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.82% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.10% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.98% | 97.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.83% | 86.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.86% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.32% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.46% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.20% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74403407 |
| LOTUS | LTS0161344 |
| wikiData | Q77384094 |