Jaspaquinol
| Internal ID | 156d9adb-4b9a-41cc-8236-d8a3a051389b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-[(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]benzene-1,4-diol |
| SMILES (Canonical) | CC1=C(C(CCC1)(C)C)CCC(=CCCC(=CCC2=C(C=CC(=C2)O)O)C)C |
| SMILES (Isomeric) | CC1=C(C(CCC1)(C)C)CC/C(=C/CC/C(=C/CC2=C(C=CC(=C2)O)O)/C)/C |
| InChI | InChI=1S/C26H38O2/c1-19(11-13-22-18-23(27)14-16-25(22)28)8-6-9-20(2)12-15-24-21(3)10-7-17-26(24,4)5/h9,11,14,16,18,27-28H,6-8,10,12-13,15,17H2,1-5H3/b19-11+,20-9+ |
| InChI Key | KUTRNQZRJBENDY-ZQYJZOSASA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C26H38O2 |
| Molecular Weight | 382.60 g/mol |
| Exact Mass | 382.287180451 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 7.62 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| RefChem:150377 |
| 193074-50-9 |
| CHEMBL425166 |
| Jasplaquinol |
| SCHEMBL6833479 |
| BDBM50240936 |
| 2-[(2E,6E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,6-dienyl]-benzene-1,4-diol |
| 2-[(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]benzene-1,4-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.5330 | 53.30% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.8294 | 82.94% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.7824 | 78.24% |
| OATP1B3 inhibitior | + | 0.8588 | 85.88% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9194 | 91.94% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.7129 | 71.29% |
| CYP3A4 substrate | + | 0.5864 | 58.64% |
| CYP2C9 substrate | - | 0.7912 | 79.12% |
| CYP2D6 substrate | + | 0.3489 | 34.89% |
| CYP3A4 inhibition | + | 0.5342 | 53.42% |
| CYP2C9 inhibition | + | 0.5889 | 58.89% |
| CYP2C19 inhibition | + | 0.7961 | 79.61% |
| CYP2D6 inhibition | - | 0.8127 | 81.27% |
| CYP1A2 inhibition | + | 0.5788 | 57.88% |
| CYP2C8 inhibition | + | 0.6211 | 62.11% |
| CYP inhibitory promiscuity | + | 0.8371 | 83.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7339 | 73.39% |
| Carcinogenicity (trinary) | Non-required | 0.6792 | 67.92% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | - | 0.8785 | 87.85% |
| Skin irritation | - | 0.7532 | 75.32% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8250 | 82.50% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | + | 0.5918 | 59.18% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7993 | 79.93% |
| Acute Oral Toxicity (c) | III | 0.6225 | 62.25% |
| Estrogen receptor binding | + | 0.6371 | 63.71% |
| Androgen receptor binding | + | 0.7995 | 79.95% |
| Thyroid receptor binding | + | 0.7898 | 78.98% |
| Glucocorticoid receptor binding | + | 0.6784 | 67.84% |
| Aromatase binding | + | 0.7262 | 72.62% |
| PPAR gamma | + | 0.8519 | 85.19% |
| Honey bee toxicity | - | 0.8642 | 86.42% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL2903 | P16050 | Arachidonate 15-lipoxygenase |
300 nM |
IC50 |
via Super-PRED
|
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase |
450 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.47% | 91.11% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 92.97% | 92.51% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.96% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.03% | 96.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.14% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.02% | 98.95% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.79% | 93.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.86% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.59% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.25% | 94.73% |
| CHEMBL240 | Q12809 | HERG | 87.49% | 89.76% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.50% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.54% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.12% | 90.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 83.11% | 98.35% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.77% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.72% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.57% | 91.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.51% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.42% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.42% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10110469 |
| LOTUS | LTS0036848 |
| wikiData | Q104401646 |