(3Z,5E,8S,9E,11Z,19E,24R)-8-hydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,19-pentaene-2,16-dione
| Internal ID | 016a32fc-8737-494a-88b8-3fbe5d9ff888 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3Z,5E,8S,9E,11Z,19E,24R)-8-hydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,19-pentaene-2,16-dione |
| SMILES (Canonical) | CC1CCCC=CCCC(=O)CCCC=CC=CC(CC=CC=CC(=O)O1)O |
| SMILES (Isomeric) | C[C@@H]1CCC/C=C/CCC(=O)CCC/C=C\C=C\[C@H](C/C=C/C=C\C(=O)O1)O |
| InChI | InChI=1S/C24H34O4/c1-21-15-9-4-2-5-10-16-22(25)17-11-6-3-7-12-18-23(26)19-13-8-14-20-24(27)28-21/h2-3,5,7-8,12-14,18,20-21,23,26H,4,6,9-11,15-17,19H2,1H3/b5-2+,7-3-,13-8+,18-12+,20-14-/t21-,23-/m1/s1 |
| InChI Key | RSTZNFQDRKJJEI-ZOSCFRLCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H34O4 |
| Molecular Weight | 386.50 g/mol |
| Exact Mass | 386.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.15 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9694 | 96.94% |
| Caco-2 | - | 0.6565 | 65.65% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7290 | 72.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8920 | 89.20% |
| OATP1B3 inhibitior | + | 0.9503 | 95.03% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9751 | 97.51% |
| P-glycoprotein inhibitior | - | 0.4520 | 45.20% |
| P-glycoprotein substrate | - | 0.7588 | 75.88% |
| CYP3A4 substrate | + | 0.6024 | 60.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8900 | 89.00% |
| CYP3A4 inhibition | - | 0.8711 | 87.11% |
| CYP2C9 inhibition | - | 0.9574 | 95.74% |
| CYP2C19 inhibition | - | 0.9431 | 94.31% |
| CYP2D6 inhibition | - | 0.9578 | 95.78% |
| CYP1A2 inhibition | - | 0.8042 | 80.42% |
| CYP2C8 inhibition | - | 0.7955 | 79.55% |
| CYP inhibitory promiscuity | - | 0.9953 | 99.53% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8343 | 83.43% |
| Carcinogenicity (trinary) | Non-required | 0.7502 | 75.02% |
| Eye corrosion | - | 0.7771 | 77.71% |
| Eye irritation | - | 0.9175 | 91.75% |
| Skin irritation | + | 0.7028 | 70.28% |
| Skin corrosion | - | 0.9053 | 90.53% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3832 | 38.32% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5211 | 52.11% |
| skin sensitisation | - | 0.8567 | 85.67% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.7692 | 76.92% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6163 | 61.63% |
| Estrogen receptor binding | + | 0.6482 | 64.82% |
| Androgen receptor binding | - | 0.6361 | 63.61% |
| Thyroid receptor binding | - | 0.6636 | 66.36% |
| Glucocorticoid receptor binding | + | 0.5982 | 59.82% |
| Aromatase binding | - | 0.5305 | 53.05% |
| PPAR gamma | - | 0.5120 | 51.20% |
| Honey bee toxicity | - | 0.8701 | 87.01% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8882 | 88.82% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.05% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.11% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.11% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.68% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.44% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.41% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.03% | 99.23% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.80% | 86.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.25% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.96% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.19% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.52% | 89.00% |
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 | 162985008 |
| LOTUS | LTS0250290 |
| wikiData | Q105244875 |