(+)-(3S,6R,7R,10S)-tremul-1-ene-6,10,12-triol
| Internal ID | f56349b8-344b-401d-a9f7-0e48a656af8a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (1S,3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulene-1,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O3/c1-9-10(8-16)5-6-15(4,18)11-7-14(2,3)13(17)12(9)11/h10-11,13,16-18H,5-8H2,1-4H3/t10-,11-,13-,15-/m1/s1 |
| InChI Key | KAHAKMSPIVIBRW-NLRBGTRBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H26O3 |
| Molecular Weight | 254.36 g/mol |
| Exact Mass | 254.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.5957 | 59.57% |
| Blood Brain Barrier | + | 0.5885 | 58.85% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5568 | 55.68% |
| OATP2B1 inhibitior | - | 0.8438 | 84.38% |
| OATP1B1 inhibitior | + | 0.9362 | 93.62% |
| OATP1B3 inhibitior | + | 0.9732 | 97.32% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6737 | 67.37% |
| BSEP inhibitior | - | 0.9432 | 94.32% |
| P-glycoprotein inhibitior | - | 0.9239 | 92.39% |
| P-glycoprotein substrate | - | 0.7774 | 77.74% |
| CYP3A4 substrate | + | 0.5289 | 52.89% |
| CYP2C9 substrate | - | 0.7574 | 75.74% |
| CYP2D6 substrate | - | 0.7625 | 76.25% |
| CYP3A4 inhibition | - | 0.8199 | 81.99% |
| CYP2C9 inhibition | - | 0.7858 | 78.58% |
| CYP2C19 inhibition | - | 0.9002 | 90.02% |
| CYP2D6 inhibition | - | 0.9256 | 92.56% |
| CYP1A2 inhibition | - | 0.8353 | 83.53% |
| CYP2C8 inhibition | - | 0.8577 | 85.77% |
| CYP inhibitory promiscuity | - | 0.8011 | 80.11% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6519 | 65.19% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | + | 0.7506 | 75.06% |
| Skin irritation | - | 0.5783 | 57.83% |
| Skin corrosion | - | 0.9570 | 95.70% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4614 | 46.14% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5101 | 51.01% |
| skin sensitisation | - | 0.7007 | 70.07% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6425 | 64.25% |
| Acute Oral Toxicity (c) | III | 0.7024 | 70.24% |
| Estrogen receptor binding | - | 0.6602 | 66.02% |
| Androgen receptor binding | - | 0.6882 | 68.82% |
| Thyroid receptor binding | + | 0.5261 | 52.61% |
| Glucocorticoid receptor binding | - | 0.5051 | 50.51% |
| Aromatase binding | - | 0.5544 | 55.44% |
| PPAR gamma | - | 0.7384 | 73.84% |
| Honey bee toxicity | - | 0.9312 | 93.12% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9403 | 94.03% |
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 | 94.75% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.00% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.21% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.24% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.19% | 97.79% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.38% | 94.75% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.03% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.73% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.15% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.34% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.88% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.75% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.40% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46872468 |
| LOTUS | LTS0035205 |
| wikiData | Q75069492 |