2,3-Dihydroxy-6-nona-1,3-dienylbenzaldehyde
| Internal ID | 5f2bc687-cf63-4027-a784-9b6ee40450fb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes |
| IUPAC Name | 2,3-dihydroxy-6-nona-1,3-dienylbenzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H20O3/c1-2-3-4-5-6-7-8-9-13-10-11-15(18)16(19)14(13)12-17/h6-12,18-19H,2-5H2,1H3 |
| InChI Key | RFEBXOACIADDAU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H20O3 |
| Molecular Weight | 260.33 g/mol |
| Exact Mass | 260.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.06 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.7037 | 70.37% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7806 | 78.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7220 | 72.20% |
| OATP1B3 inhibitior | + | 0.9661 | 96.61% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7384 | 73.84% |
| P-glycoprotein inhibitior | - | 0.9361 | 93.61% |
| P-glycoprotein substrate | - | 0.7949 | 79.49% |
| CYP3A4 substrate | - | 0.5711 | 57.11% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.8161 | 81.61% |
| CYP3A4 inhibition | - | 0.8085 | 80.85% |
| CYP2C9 inhibition | - | 0.6463 | 64.63% |
| CYP2C19 inhibition | - | 0.5463 | 54.63% |
| CYP2D6 inhibition | - | 0.7712 | 77.12% |
| CYP1A2 inhibition | + | 0.7252 | 72.52% |
| CYP2C8 inhibition | - | 0.5623 | 56.23% |
| CYP inhibitory promiscuity | - | 0.5881 | 58.81% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7723 | 77.23% |
| Carcinogenicity (trinary) | Non-required | 0.5936 | 59.36% |
| Eye corrosion | - | 0.8502 | 85.02% |
| Eye irritation | + | 0.7771 | 77.71% |
| Skin irritation | + | 0.6589 | 65.89% |
| Skin corrosion | - | 0.6782 | 67.82% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4834 | 48.34% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5303 | 53.03% |
| skin sensitisation | + | 0.8820 | 88.20% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.6198 | 61.98% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4811 | 48.11% |
| Acute Oral Toxicity (c) | III | 0.7903 | 79.03% |
| Estrogen receptor binding | + | 0.9502 | 95.02% |
| Androgen receptor binding | + | 0.7427 | 74.27% |
| Thyroid receptor binding | + | 0.7128 | 71.28% |
| Glucocorticoid receptor binding | + | 0.8467 | 84.67% |
| Aromatase binding | + | 0.8311 | 83.11% |
| PPAR gamma | + | 0.9498 | 94.98% |
| Honey bee toxicity | - | 0.9855 | 98.55% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6853 | 68.53% |
| Fish aquatic toxicity | + | 0.9953 | 99.53% |
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 | 99.12% | 98.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.95% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.69% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.94% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.69% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.04% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.43% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.59% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.10% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.05% | 92.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.42% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.03% | 86.33% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.18% | 97.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.75% | 80.78% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.57% | 89.63% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.99% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162816221 |
| LOTUS | LTS0249418 |
| wikiData | Q100146234 |