6-Hepta-1,3-dienyl-3,4-dihydroxy-2-oxocyclohexane-1-carbaldehyde
| Internal ID | 8ebf420b-4c8b-42e6-a8fb-61041eca3176 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > 1,3-dicarbonyl compounds |
| IUPAC Name | 6-hepta-1,3-dienyl-3,4-dihydroxy-2-oxocyclohexane-1-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,9-12,14,16,18H,2-3,8H2,1H3 |
| InChI Key | MHZVWXOKIRZLCJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H20O4 |
| Molecular Weight | 252.31 g/mol |
| Exact Mass | 252.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 6-hepta-1,3-dienyl-3,4-dihydroxy-2-oxocyclohexane-1-carbaldehyde |
| PD076130 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9446 | 94.46% |
| Caco-2 | - | 0.7992 | 79.92% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8257 | 82.57% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.8761 | 87.61% |
| OATP1B3 inhibitior | + | 0.9672 | 96.72% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8781 | 87.81% |
| P-glycoprotein inhibitior | - | 0.9498 | 94.98% |
| P-glycoprotein substrate | - | 0.7674 | 76.74% |
| CYP3A4 substrate | - | 0.5069 | 50.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8342 | 83.42% |
| CYP3A4 inhibition | - | 0.8295 | 82.95% |
| CYP2C9 inhibition | - | 0.9458 | 94.58% |
| CYP2C19 inhibition | - | 0.9366 | 93.66% |
| CYP2D6 inhibition | - | 0.8772 | 87.72% |
| CYP1A2 inhibition | - | 0.8850 | 88.50% |
| CYP2C8 inhibition | - | 0.9155 | 91.55% |
| CYP inhibitory promiscuity | - | 0.9823 | 98.23% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8711 | 87.11% |
| Carcinogenicity (trinary) | Non-required | 0.6691 | 66.91% |
| Eye corrosion | - | 0.9384 | 93.84% |
| Eye irritation | - | 0.9531 | 95.31% |
| Skin irritation | - | 0.5358 | 53.58% |
| Skin corrosion | - | 0.7682 | 76.82% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6963 | 69.63% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5424 | 54.24% |
| skin sensitisation | - | 0.6660 | 66.60% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6198 | 61.98% |
| Acute Oral Toxicity (c) | III | 0.7021 | 70.21% |
| Estrogen receptor binding | - | 0.6547 | 65.47% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5539 | 55.39% |
| Glucocorticoid receptor binding | + | 0.6444 | 64.44% |
| Aromatase binding | - | 0.7639 | 76.39% |
| PPAR gamma | + | 0.6247 | 62.47% |
| Honey bee toxicity | - | 0.9339 | 93.39% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7958 | 79.58% |
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 | 91.01% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.89% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.55% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.20% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.07% | 83.82% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.57% | 95.93% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.98% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.81% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.64% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.88% | 100.00% |
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 | 99875 |
| LOTUS | LTS0201381 |
| wikiData | Q104171711 |