8-hydroxy-2-methyl-1-[(E)-non-3-enyl]-4a,7,8,9,9a,9b-hexahydro-3H-cyclopenta[f]chromen-5-one
| Internal ID | 5a1feaac-4840-439a-9e9a-f03a22805780 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 8-hydroxy-2-methyl-1-[(E)-non-3-enyl]-4a,7,8,9,9a,9b-hexahydro-3H-cyclopenta[f]chromen-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O3/c1-3-4-5-6-7-8-9-10-18-15(2)14-25-22-20(24)12-16-11-17(23)13-19(16)21(18)22/h7-8,12,17,19,21-23H,3-6,9-11,13-14H2,1-2H3/b8-7+ |
| InChI Key | KBCHKCARALURDZ-BQYQJAHWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H32O3 |
| Molecular Weight | 344.50 g/mol |
| Exact Mass | 344.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.51 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| UNII-JAQ4MH3LR5 |
![2D Structure of 8-hydroxy-2-methyl-1-[(E)-non-3-enyl]-4a,7,8,9,9a,9b-hexahydro-3H-cyclopenta[f]chromen-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/8-hydroxy-2-methyl-1-e-non-3-enyl-4a7899a9b-hexahydro-3h-cyclopentafchromen-5-one.jpg "2D Structure of 8-hydroxy-2-methyl-1-[(E)-non-3-enyl]-4a,7,8,9,9a,9b-hexahydro-3H-cyclopenta[f]chromen-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.6010 | 60.10% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6505 | 65.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7827 | 78.27% |
| OATP1B3 inhibitior | + | 0.9859 | 98.59% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.7617 | 76.17% |
| P-glycoprotein inhibitior | - | 0.4903 | 49.03% |
| P-glycoprotein substrate | + | 0.5698 | 56.98% |
| CYP3A4 substrate | + | 0.6069 | 60.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8678 | 86.78% |
| CYP3A4 inhibition | - | 0.6371 | 63.71% |
| CYP2C9 inhibition | - | 0.9107 | 91.07% |
| CYP2C19 inhibition | - | 0.8103 | 81.03% |
| CYP2D6 inhibition | - | 0.8723 | 87.23% |
| CYP1A2 inhibition | - | 0.7256 | 72.56% |
| CYP2C8 inhibition | + | 0.4501 | 45.01% |
| CYP inhibitory promiscuity | - | 0.7748 | 77.48% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6490 | 64.90% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9325 | 93.25% |
| Skin irritation | - | 0.5672 | 56.72% |
| Skin corrosion | - | 0.9471 | 94.71% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7132 | 71.32% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7481 | 74.81% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5077 | 50.77% |
| Acute Oral Toxicity (c) | III | 0.4575 | 45.75% |
| Estrogen receptor binding | + | 0.7540 | 75.40% |
| Androgen receptor binding | + | 0.7244 | 72.44% |
| Thyroid receptor binding | - | 0.5624 | 56.24% |
| Glucocorticoid receptor binding | + | 0.7763 | 77.63% |
| Aromatase binding | - | 0.5886 | 58.86% |
| PPAR gamma | - | 0.5381 | 53.81% |
| Honey bee toxicity | - | 0.8850 | 88.50% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9541 | 95.41% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.14% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.92% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.80% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.45% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.48% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.21% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.15% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.83% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.67% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.63% | 90.71% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.86% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.55% | 97.25% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.33% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.18% | 85.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.00% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.87% | 95.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.62% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.34% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.86% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.69% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.53% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6444187 |
| LOTUS | LTS0021640 |
| wikiData | Q15425287 |