4,6-Dihydroxy-2-methyl-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzaldehyde
| Internal ID | 4b0df927-92ed-4033-bd3c-72dcb1734427 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4,6-dihydroxy-2-methyl-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H32O3/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-19(5)21(15-24)23(26)14-22(20)25/h8,10,12,14-15,25-26H,6-7,9,11,13H2,1-5H3 |
| InChI Key | OYFBMJVJPUPJQG-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C23H32O3 |
| Molecular Weight | 356.50 g/mol |
| Exact Mass | 356.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 6.18 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.6058 | 60.58% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8470 | 84.70% |
| OATP2B1 inhibitior | - | 0.7171 | 71.71% |
| OATP1B1 inhibitior | + | 0.8204 | 82.04% |
| OATP1B3 inhibitior | + | 0.9308 | 93.08% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8792 | 87.92% |
| P-glycoprotein inhibitior | - | 0.4853 | 48.53% |
| P-glycoprotein substrate | - | 0.9019 | 90.19% |
| CYP3A4 substrate | - | 0.5565 | 55.65% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8046 | 80.46% |
| CYP3A4 inhibition | + | 0.7019 | 70.19% |
| CYP2C9 inhibition | + | 0.7248 | 72.48% |
| CYP2C19 inhibition | + | 0.6909 | 69.09% |
| CYP2D6 inhibition | - | 0.7856 | 78.56% |
| CYP1A2 inhibition | + | 0.8525 | 85.25% |
| CYP2C8 inhibition | - | 0.8029 | 80.29% |
| CYP inhibitory promiscuity | + | 0.6656 | 66.56% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8162 | 81.62% |
| Carcinogenicity (trinary) | Non-required | 0.7050 | 70.50% |
| Eye corrosion | - | 0.9693 | 96.93% |
| Eye irritation | - | 0.6772 | 67.72% |
| Skin irritation | - | 0.6522 | 65.22% |
| Skin corrosion | - | 0.9136 | 91.36% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7999 | 79.99% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | + | 0.7007 | 70.07% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5978 | 59.78% |
| Acute Oral Toxicity (c) | III | 0.6061 | 60.61% |
| Estrogen receptor binding | + | 0.8599 | 85.99% |
| Androgen receptor binding | + | 0.5621 | 56.21% |
| Thyroid receptor binding | + | 0.7075 | 70.75% |
| Glucocorticoid receptor binding | + | 0.7966 | 79.66% |
| Aromatase binding | + | 0.6757 | 67.57% |
| PPAR gamma | + | 0.9158 | 91.58% |
| Honey bee toxicity | - | 0.8265 | 82.65% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.04% | 98.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.36% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.68% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.45% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.38% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.05% | 91.11% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.64% | 96.90% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.56% | 97.21% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.26% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.65% | 96.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.33% | 93.10% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.16% | 96.95% |
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 | 78384921 |
| LOTUS | LTS0015311 |
| wikiData | Q104193994 |