2-(4,8-Dimethylnona-3,7-dienyl)-3,5-dihydroxy-2,7-dimethyl-3,4-dihydrochromene-6-carbaldehyde
| Internal ID | 9828a028-ee59-43ea-b496-641d087842a8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | 2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2,7-dimethyl-3,4-dihydrochromene-6-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H32O4/c1-15(2)8-6-9-16(3)10-7-11-23(5)21(25)13-18-20(27-23)12-17(4)19(14-24)22(18)26/h8,10,12,14,21,25-26H,6-7,9,11,13H2,1-5H3 |
| InChI Key | YKPVOJYAYMWOJZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O4 |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | - | 0.5542 | 55.42% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7512 | 75.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8177 | 81.77% |
| OATP1B3 inhibitior | + | 0.9049 | 90.49% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8064 | 80.64% |
| BSEP inhibitior | + | 0.7691 | 76.91% |
| P-glycoprotein inhibitior | - | 0.5221 | 52.21% |
| P-glycoprotein substrate | - | 0.6787 | 67.87% |
| CYP3A4 substrate | + | 0.6130 | 61.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7616 | 76.16% |
| CYP3A4 inhibition | - | 0.6785 | 67.85% |
| CYP2C9 inhibition | - | 0.7108 | 71.08% |
| CYP2C19 inhibition | + | 0.5321 | 53.21% |
| CYP2D6 inhibition | - | 0.8750 | 87.50% |
| CYP1A2 inhibition | + | 0.7355 | 73.55% |
| CYP2C8 inhibition | + | 0.4677 | 46.77% |
| CYP inhibitory promiscuity | - | 0.7531 | 75.31% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6998 | 69.98% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.9065 | 90.65% |
| Skin irritation | - | 0.6147 | 61.47% |
| Skin corrosion | - | 0.9430 | 94.30% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4511 | 45.11% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7593 | 75.93% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6321 | 63.21% |
| Acute Oral Toxicity (c) | III | 0.4688 | 46.88% |
| Estrogen receptor binding | + | 0.7896 | 78.96% |
| Androgen receptor binding | + | 0.5247 | 52.47% |
| Thyroid receptor binding | + | 0.7368 | 73.68% |
| Glucocorticoid receptor binding | + | 0.7513 | 75.13% |
| Aromatase binding | + | 0.8011 | 80.11% |
| PPAR gamma | + | 0.8437 | 84.37% |
| Honey bee toxicity | - | 0.8399 | 83.99% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.60% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.23% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.74% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.37% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.42% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.58% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.09% | 92.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.46% | 100.00% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 87.37% | 98.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.36% | 89.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.32% | 82.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.58% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.50% | 92.94% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.74% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815058 |
| LOTUS | LTS0071337 |
| wikiData | Q104201800 |