(3E,5E,7E,10S,12R,14E,16E,18E,20R,22S)-10,12-dihydroxy-22-[(2R)-2-hydroxypropyl]-20-methoxy-1-oxacyclodocosa-3,5,7,14,16,18-hexaen-2-one
| Internal ID | a9f9062b-3264-42ac-a7cb-982b7923a52a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,5E,7E,10S,12R,14E,16E,18E,20R,22S)-10,12-dihydroxy-22-[(2R)-2-hydroxypropyl]-20-methoxy-1-oxacyclodocosa-3,5,7,14,16,18-hexaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O6/c1-20(26)17-24-19-23(30-2)15-11-7-3-5-9-13-21(27)18-22(28)14-10-6-4-8-12-16-25(29)31-24/h3-12,15-16,20-24,26-28H,13-14,17-19H2,1-2H3/b7-3+,8-4+,9-5+,10-6+,15-11+,16-12+/t20-,21-,22+,23+,24+/m1/s1 |
| InChI Key | SZPWNRYGTQYOLD-JLPHRTIFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H36O6 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3E,5E,7E,10S,12R,14E,16E,18E,20R,22S)-10,12-dihydroxy-22-[(2R)-2-hydroxypropyl]-20-methoxy-1-oxacyclodocosa-3,5,7,14,16,18-hexaen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/d1c5c4e0-8658-11ee-828c-d7118a009381.jpg "2D Structure of (3E,5E,7E,10S,12R,14E,16E,18E,20R,22S)-10,12-dihydroxy-22-[(2R)-2-hydroxypropyl]-20-methoxy-1-oxacyclodocosa-3,5,7,14,16,18-hexaen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8425 | 84.25% |
| Caco-2 | - | 0.5405 | 54.05% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5782 | 57.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8971 | 89.71% |
| OATP1B3 inhibitior | + | 0.9337 | 93.37% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7494 | 74.94% |
| P-glycoprotein inhibitior | + | 0.6456 | 64.56% |
| P-glycoprotein substrate | - | 0.6090 | 60.90% |
| CYP3A4 substrate | + | 0.6010 | 60.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8890 | 88.90% |
| CYP3A4 inhibition | - | 0.7087 | 70.87% |
| CYP2C9 inhibition | - | 0.8675 | 86.75% |
| CYP2C19 inhibition | - | 0.8166 | 81.66% |
| CYP2D6 inhibition | - | 0.9183 | 91.83% |
| CYP1A2 inhibition | - | 0.8554 | 85.54% |
| CYP2C8 inhibition | - | 0.8215 | 82.15% |
| CYP inhibitory promiscuity | - | 0.9213 | 92.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8371 | 83.71% |
| Carcinogenicity (trinary) | Non-required | 0.7446 | 74.46% |
| Eye corrosion | - | 0.9545 | 95.45% |
| Eye irritation | - | 0.9320 | 93.20% |
| Skin irritation | - | 0.6902 | 69.02% |
| Skin corrosion | - | 0.9369 | 93.69% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9023 | 90.23% |
| Micronuclear | - | 0.6741 | 67.41% |
| Hepatotoxicity | + | 0.6192 | 61.92% |
| skin sensitisation | - | 0.7857 | 78.57% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.6615 | 66.15% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5767 | 57.67% |
| Acute Oral Toxicity (c) | III | 0.5413 | 54.13% |
| Estrogen receptor binding | - | 0.4803 | 48.03% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5514 | 55.14% |
| Glucocorticoid receptor binding | + | 0.5930 | 59.30% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.6118 | 61.18% |
| Honey bee toxicity | - | 0.7307 | 73.07% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.6605 | 66.05% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.96% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.87% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.36% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.25% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.04% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.70% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.48% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.16% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.60% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.41% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.51% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.99% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.38% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.03% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.50% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.48% | 94.73% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.07% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162878130 |
| LOTUS | LTS0000131 |
| wikiData | Q105264317 |