16-[2-(3,8-Dihydroxy-4,6-dimethyloct-6-en-2-yl)-11-hydroxy-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid
| Internal ID | b5fc59e5-c5fc-4b06-bfab-8a89b74d5ca7 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 16-[2-(3,8-dihydroxy-4,6-dimethyloct-6-en-2-yl)-11-hydroxy-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H66O10/c1-26(20-21-42)22-28(3)38(47)32(7)40-30(5)34(49-9)25-41(51-40)35(43)23-29(4)39(50-41)31(6)37(46)27(2)18-16-14-12-10-11-13-15-17-19-33(48-8)24-36(44)45/h10-20,27-35,37-40,42-43,46-47H,21-25H2,1-9H3,(H,44,45) |
| InChI Key | STVCQEJBQVSPCR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H66O10 |
| Molecular Weight | 719.00 g/mol |
| Exact Mass | 718.46559830 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.77 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of 16-[2-(3,8-Dihydroxy-4,6-dimethyloct-6-en-2-yl)-11-hydroxy-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1e9e5cb0-8145-11ee-8561-5f1019847a3f.jpg "2D Structure of 16-[2-(3,8-Dihydroxy-4,6-dimethyloct-6-en-2-yl)-11-hydroxy-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7803 | 78.03% |
| Caco-2 | - | 0.8663 | 86.63% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7123 | 71.23% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.8564 | 85.64% |
| OATP1B3 inhibitior | + | 0.9091 | 90.91% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8752 | 87.52% |
| P-glycoprotein inhibitior | + | 0.6974 | 69.74% |
| P-glycoprotein substrate | + | 0.6430 | 64.30% |
| CYP3A4 substrate | + | 0.7177 | 71.77% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8784 | 87.84% |
| CYP3A4 inhibition | - | 0.8164 | 81.64% |
| CYP2C9 inhibition | - | 0.9218 | 92.18% |
| CYP2C19 inhibition | - | 0.8885 | 88.85% |
| CYP2D6 inhibition | - | 0.9361 | 93.61% |
| CYP1A2 inhibition | - | 0.8803 | 88.03% |
| CYP2C8 inhibition | + | 0.5807 | 58.07% |
| CYP inhibitory promiscuity | - | 0.9383 | 93.83% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6440 | 64.40% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9203 | 92.03% |
| Skin irritation | - | 0.6936 | 69.36% |
| Skin corrosion | - | 0.9585 | 95.85% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7837 | 78.37% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8777 | 87.77% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6007 | 60.07% |
| Acute Oral Toxicity (c) | III | 0.5864 | 58.64% |
| Estrogen receptor binding | + | 0.7407 | 74.07% |
| Androgen receptor binding | + | 0.6651 | 66.51% |
| Thyroid receptor binding | + | 0.5334 | 53.34% |
| Glucocorticoid receptor binding | + | 0.6638 | 66.38% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7317 | 73.17% |
| Honey bee toxicity | - | 0.7322 | 73.22% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.8347 | 83.47% |
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 | 98.51% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.09% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.12% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.25% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.18% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 93.03% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.89% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.05% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.01% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.30% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.66% | 99.17% |
| CHEMBL3776 | Q14790 | Caspase-8 | 86.44% | 97.06% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.30% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.48% | 94.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.49% | 97.14% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.36% | 97.21% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.79% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.45% | 93.56% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 82.63% | 95.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.73% | 95.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.15% | 95.50% |
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 | 162923040 |
| LOTUS | LTS0057352 |
| wikiData | Q104197648 |