1,7-Dihydroxy-3-(6-hydroxy-6-methyl-1-oxohepta-2,4-dien-2-yl)-6-methylbicyclo[4.3.1]decane-2-carbaldehyde
| Internal ID | 243c36c9-6796-4073-90eb-488f96ca3b4f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 1,7-dihydroxy-3-(6-hydroxy-6-methyl-1-oxohepta-2,4-dien-2-yl)-6-methylbicyclo[4.3.1]decane-2-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O5/c1-18(2,24)8-4-5-14(11-21)15-6-9-19(3)13-20(25,16(15)12-22)10-7-17(19)23/h4-5,8,11-12,15-17,23-25H,6-7,9-10,13H2,1-3H3 |
| InChI Key | KPSZOQWGVJOAOO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.95 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 1,7-Dihydroxy-3-(6-hydroxy-6-methyl-1-oxohepta-2,4-dien-2-yl)-6-methylbicyclo[4.3.1]decane-2-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/b6904d10-8542-11ee-a36d-dfcf9d14dd4f.jpg "2D Structure of 1,7-Dihydroxy-3-(6-hydroxy-6-methyl-1-oxohepta-2,4-dien-2-yl)-6-methylbicyclo[4.3.1]decane-2-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | - | 0.5196 | 51.96% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7787 | 77.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8976 | 89.76% |
| OATP1B3 inhibitior | + | 0.8499 | 84.99% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5179 | 51.79% |
| BSEP inhibitior | - | 0.5140 | 51.40% |
| P-glycoprotein inhibitior | - | 0.8948 | 89.48% |
| P-glycoprotein substrate | - | 0.7602 | 76.02% |
| CYP3A4 substrate | + | 0.6471 | 64.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8838 | 88.38% |
| CYP3A4 inhibition | - | 0.6728 | 67.28% |
| CYP2C9 inhibition | - | 0.7350 | 73.50% |
| CYP2C19 inhibition | - | 0.8312 | 83.12% |
| CYP2D6 inhibition | - | 0.9442 | 94.42% |
| CYP1A2 inhibition | - | 0.7955 | 79.55% |
| CYP2C8 inhibition | - | 0.6726 | 67.26% |
| CYP inhibitory promiscuity | - | 0.9563 | 95.63% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6165 | 61.65% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9483 | 94.83% |
| Skin irritation | + | 0.5886 | 58.86% |
| Skin corrosion | - | 0.9477 | 94.77% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6023 | 60.23% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6342 | 63.42% |
| skin sensitisation | - | 0.5376 | 53.76% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5852 | 58.52% |
| Acute Oral Toxicity (c) | I | 0.4368 | 43.68% |
| Estrogen receptor binding | + | 0.7543 | 75.43% |
| Androgen receptor binding | + | 0.5815 | 58.15% |
| Thyroid receptor binding | + | 0.6974 | 69.74% |
| Glucocorticoid receptor binding | + | 0.6497 | 64.97% |
| Aromatase binding | + | 0.5930 | 59.30% |
| PPAR gamma | + | 0.5858 | 58.58% |
| Honey bee toxicity | - | 0.8363 | 83.63% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9904 | 99.04% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.90% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.14% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.74% | 96.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.53% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.47% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.35% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.97% | 97.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.30% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.87% | 98.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.13% | 92.88% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.58% | 90.24% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.90% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.66% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.44% | 96.77% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 82.30% | 91.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.15% | 95.56% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 82.06% | 95.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.70% | 92.94% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.18% | 99.35% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.14% | 89.34% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.87% | 93.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.63% | 91.03% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.39% | 95.38% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 80.29% | 95.69% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.14% | 90.93% |
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 | 73021220 |
| LOTUS | LTS0066786 |
| wikiData | Q105144374 |