Dehydropinguisenol
| Internal ID | 27747df6-a7db-4a76-9595-e17c10e998f4 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (4aS,7R,7aS,8S)-4a,7,7a-trimethyl-4-methylidene-5,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-8-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O2/c1-9-5-7-14(3)10(2)11-6-8-17-12(11)13(16)15(9,14)4/h6,8-9,13,16H,2,5,7H2,1,3-4H3/t9-,13-,14+,15-/m1/s1 |
| InChI Key | NKYAXZRYVXNYFH-ZAOWEBSESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O2 |
| Molecular Weight | 232.32 g/mol |
| Exact Mass | 232.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 33.40 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| SCHEMBL30105677 |
| (4aS,7R,7aS,8S)-4a,7,7a-trimethyl-4-methylidene-5,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-8-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.6534 | 65.34% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.3833 | 38.33% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.9161 | 91.61% |
| OATP1B3 inhibitior | + | 0.9278 | 92.78% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.9293 | 92.93% |
| P-glycoprotein inhibitior | - | 0.9455 | 94.55% |
| P-glycoprotein substrate | - | 0.7962 | 79.62% |
| CYP3A4 substrate | + | 0.5672 | 56.72% |
| CYP2C9 substrate | - | 0.8172 | 81.72% |
| CYP2D6 substrate | - | 0.7166 | 71.66% |
| CYP3A4 inhibition | - | 0.7232 | 72.32% |
| CYP2C9 inhibition | - | 0.7227 | 72.27% |
| CYP2C19 inhibition | + | 0.5872 | 58.72% |
| CYP2D6 inhibition | - | 0.8242 | 82.42% |
| CYP1A2 inhibition | + | 0.8824 | 88.24% |
| CYP2C8 inhibition | - | 0.6582 | 65.82% |
| CYP inhibitory promiscuity | + | 0.6706 | 67.06% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.4713 | 47.13% |
| Eye corrosion | - | 0.9786 | 97.86% |
| Eye irritation | - | 0.7297 | 72.97% |
| Skin irritation | + | 0.5154 | 51.54% |
| Skin corrosion | - | 0.8521 | 85.21% |
| Ames mutagenesis | - | 0.7270 | 72.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4538 | 45.38% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5178 | 51.78% |
| skin sensitisation | + | 0.4909 | 49.09% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7249 | 72.49% |
| Acute Oral Toxicity (c) | III | 0.6772 | 67.72% |
| Estrogen receptor binding | - | 0.6662 | 66.62% |
| Androgen receptor binding | + | 0.5465 | 54.65% |
| Thyroid receptor binding | - | 0.7513 | 75.13% |
| Glucocorticoid receptor binding | - | 0.8946 | 89.46% |
| Aromatase binding | - | 0.7077 | 70.77% |
| PPAR gamma | - | 0.5604 | 56.04% |
| Honey bee toxicity | - | 0.9179 | 91.79% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9741 | 97.41% |
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 | 94.88% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.32% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.88% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.10% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.58% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.81% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.34% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.91% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.20% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.81% | 89.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.80% | 90.24% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.56% | 93.04% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.71% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.33% | 97.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 12050458 |
| LOTUS | LTS0031853 |
| wikiData | Q104402169 |