(-)-(2S,3S,4S,6S,7S)-tremul-1(10)-ene-4,11,12-triol
| Internal ID | c8ca9fde-362f-4b7c-97dd-8140ab9637fc |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | (4S,5S,6S,8S,8aS)-4,5-bis(hydroxymethyl)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-6-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O3/c1-9-4-14(18)13(8-17)12(7-16)11-6-15(2,3)5-10(9)11/h6,9-10,12-14,16-18H,4-5,7-8H2,1-3H3/t9-,10-,12+,13+,14-/m0/s1 |
| InChI Key | ICVPRJWKJDJJOV-YRASXDPISA-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 | 1.90 |
| Atomic LogP (AlogP) | 1.58 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9861 | 98.61% |
| Caco-2 | - | 0.6193 | 61.93% |
| Blood Brain Barrier | + | 0.6135 | 61.35% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4761 | 47.61% |
| OATP2B1 inhibitior | - | 0.8518 | 85.18% |
| OATP1B1 inhibitior | + | 0.9038 | 90.38% |
| OATP1B3 inhibitior | + | 0.9557 | 95.57% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8409 | 84.09% |
| BSEP inhibitior | - | 0.9405 | 94.05% |
| P-glycoprotein inhibitior | - | 0.9369 | 93.69% |
| P-glycoprotein substrate | - | 0.7491 | 74.91% |
| CYP3A4 substrate | + | 0.5456 | 54.56% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.9426 | 94.26% |
| CYP2C9 inhibition | - | 0.8016 | 80.16% |
| CYP2C19 inhibition | - | 0.7822 | 78.22% |
| CYP2D6 inhibition | - | 0.9160 | 91.60% |
| CYP1A2 inhibition | - | 0.8351 | 83.51% |
| CYP2C8 inhibition | - | 0.9249 | 92.49% |
| CYP inhibitory promiscuity | - | 0.8386 | 83.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6132 | 61.32% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | - | 0.8938 | 89.38% |
| Skin irritation | - | 0.6950 | 69.50% |
| Skin corrosion | - | 0.9371 | 93.71% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4411 | 44.11% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5739 | 57.39% |
| skin sensitisation | - | 0.7751 | 77.51% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6576 | 65.76% |
| Acute Oral Toxicity (c) | III | 0.5252 | 52.52% |
| Estrogen receptor binding | - | 0.6102 | 61.02% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5125 | 51.25% |
| Glucocorticoid receptor binding | - | 0.7173 | 71.73% |
| Aromatase binding | - | 0.7833 | 78.33% |
| PPAR gamma | - | 0.7795 | 77.95% |
| Honey bee toxicity | - | 0.8996 | 89.96% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9253 | 92.53% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.73% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.80% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.22% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.41% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.61% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.63% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.86% | 96.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.60% | 97.79% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.67% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.85% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 46872581 |
| LOTUS | LTS0261311 |
| wikiData | Q77492382 |