Presphaerol
| Internal ID | 2efb5adc-0715-4ba1-a954-58cbef2948d7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (3R,3aS,5S,10aR,10bR)-3a,5,9-trimethyl-3-propan-2-yl-1,2,3,4,6,6a,7,8,10a,10b-decahydrobenzo[e]azulen-5-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O/c1-13(2)17-8-9-18-16-10-14(3)6-7-15(16)11-19(4,21)12-20(17,18)5/h10,13,15-18,21H,6-9,11-12H2,1-5H3/t15?,16-,17+,18+,19-,20-/m0/s1 |
| InChI Key | QOYFRUFHTPXBBI-KFCWCOGWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H34O |
| Molecular Weight | 290.50 g/mol |
| Exact Mass | 290.260965704 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.19 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEBI:188193 |
| LMPR0104220002 |
| (3R,3aS,5S,10aR,10bR)-3a,5,9-trimethyl-3-propan-2-yl-1,2,3,4,6,6a,7,8,10a,10b-decahydrobenzo[e]azulen-5-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.7471 | 74.71% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.6504 | 65.04% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.9263 | 92.63% |
| OATP1B3 inhibitior | + | 0.9370 | 93.70% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6895 | 68.95% |
| P-glycoprotein inhibitior | - | 0.8045 | 80.45% |
| P-glycoprotein substrate | - | 0.7669 | 76.69% |
| CYP3A4 substrate | + | 0.5930 | 59.30% |
| CYP2C9 substrate | + | 0.5024 | 50.24% |
| CYP2D6 substrate | - | 0.7533 | 75.33% |
| CYP3A4 inhibition | - | 0.8952 | 89.52% |
| CYP2C9 inhibition | - | 0.7905 | 79.05% |
| CYP2C19 inhibition | - | 0.8145 | 81.45% |
| CYP2D6 inhibition | - | 0.9487 | 94.87% |
| CYP1A2 inhibition | - | 0.7109 | 71.09% |
| CYP2C8 inhibition | - | 0.8466 | 84.66% |
| CYP inhibitory promiscuity | - | 0.8125 | 81.25% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5864 | 58.64% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.9162 | 91.62% |
| Skin irritation | + | 0.7978 | 79.78% |
| Skin corrosion | - | 0.9452 | 94.52% |
| Ames mutagenesis | - | 0.6414 | 64.14% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5159 | 51.59% |
| skin sensitisation | + | 0.6668 | 66.68% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7682 | 76.82% |
| Acute Oral Toxicity (c) | III | 0.7820 | 78.20% |
| Estrogen receptor binding | + | 0.8078 | 80.78% |
| Androgen receptor binding | + | 0.5868 | 58.68% |
| Thyroid receptor binding | + | 0.7505 | 75.05% |
| Glucocorticoid receptor binding | + | 0.6281 | 62.81% |
| Aromatase binding | - | 0.5201 | 52.01% |
| PPAR gamma | - | 0.6391 | 63.91% |
| Honey bee toxicity | - | 0.8569 | 85.69% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9712 | 97.12% |
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 | 91.02% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.74% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.54% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.40% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.19% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.33% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.98% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.49% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.43% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.37% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.27% | 85.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.85% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.85% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.68% | 96.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.47% | 93.56% |
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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| PubChem | 42608234 |
| LOTUS | LTS0042287 |
| wikiData | Q105225211 |