(3E,5E,7E,10R,12R,14R,15E,17E,19E,22S)-10,12,14-trihydroxy-22-[(2S)-2-hydroxypropyl]-1-oxacyclodocosa-3,5,7,15,17,19-hexaen-2-one
| Internal ID | 77276e7f-7ae8-4538-9ab7-0c3fedc6e6e8 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,5E,7E,10R,12R,14R,15E,17E,19E,22S)-10,12,14-trihydroxy-22-[(2S)-2-hydroxypropyl]-1-oxacyclodocosa-3,5,7,15,17,19-hexaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O6/c1-19(25)16-23-14-10-6-2-4-8-12-20(26)17-22(28)18-21(27)13-9-5-3-7-11-15-24(29)30-23/h2-12,15,19-23,25-28H,13-14,16-18H2,1H3/b4-2+,7-3+,9-5+,10-6+,12-8+,15-11+/t19-,20-,21+,22-,23-/m0/s1 |
| InChI Key | FYXXVPQBBFJUET-MTWKXNJBSA-N |
| Popularity | 2 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 | 3.80 |
| Atomic LogP (AlogP) | 2.66 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (3E,5E,7E,10R,12R,14R,15E,17E,19E,22S)-10,12,14-trihydroxy-22-[(2S)-2-hydroxypropyl]-1-oxacyclodocosa-3,5,7,15,17,19-hexaen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/02a32b30-8579-11ee-8ce2-2d03ad688a6b.jpg "2D Structure of (3E,5E,7E,10R,12R,14R,15E,17E,19E,22S)-10,12,14-trihydroxy-22-[(2S)-2-hydroxypropyl]-1-oxacyclodocosa-3,5,7,15,17,19-hexaen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7901 | 79.01% |
| Caco-2 | - | 0.6037 | 60.37% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5741 | 57.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8985 | 89.85% |
| OATP1B3 inhibitior | + | 0.9586 | 95.86% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7719 | 77.19% |
| P-glycoprotein inhibitior | - | 0.4378 | 43.78% |
| P-glycoprotein substrate | - | 0.6561 | 65.61% |
| CYP3A4 substrate | + | 0.5894 | 58.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8902 | 89.02% |
| CYP3A4 inhibition | - | 0.6561 | 65.61% |
| CYP2C9 inhibition | - | 0.8978 | 89.78% |
| CYP2C19 inhibition | - | 0.8554 | 85.54% |
| CYP2D6 inhibition | - | 0.9509 | 95.09% |
| CYP1A2 inhibition | - | 0.8825 | 88.25% |
| CYP2C8 inhibition | - | 0.9017 | 90.17% |
| CYP inhibitory promiscuity | - | 0.9406 | 94.06% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8428 | 84.28% |
| Carcinogenicity (trinary) | Non-required | 0.6454 | 64.54% |
| Eye corrosion | - | 0.9292 | 92.92% |
| Eye irritation | - | 0.8868 | 88.68% |
| Skin irritation | - | 0.5402 | 54.02% |
| Skin corrosion | - | 0.7504 | 75.04% |
| Ames mutagenesis | - | 0.6170 | 61.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8168 | 81.68% |
| Micronuclear | - | 0.5541 | 55.41% |
| Hepatotoxicity | + | 0.5242 | 52.42% |
| skin sensitisation | - | 0.7741 | 77.41% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5692 | 56.92% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6188 | 61.88% |
| Acute Oral Toxicity (c) | III | 0.6510 | 65.10% |
| Estrogen receptor binding | - | 0.5069 | 50.69% |
| Androgen receptor binding | - | 0.5718 | 57.18% |
| Thyroid receptor binding | - | 0.5552 | 55.52% |
| Glucocorticoid receptor binding | + | 0.5578 | 55.78% |
| Aromatase binding | - | 0.5305 | 53.05% |
| PPAR gamma | - | 0.5243 | 52.43% |
| Honey bee toxicity | - | 0.8039 | 80.39% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.4237 | 42.37% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.72% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.04% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.49% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.04% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.12% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.68% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.60% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.68% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.13% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.18% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.12% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.08% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.55% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.29% | 95.89% |
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 | 162877186 |
| LOTUS | LTS0198611 |
| wikiData | Q105004797 |