(-)-(2S,3S,6S,7S,9R)-Tremul-1(10)-Ene-11,12,14-Triol
| Internal ID | 8bc6b8c2-9109-42b9-ad16-dd57409c4e11 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols |
| IUPAC Name | [(2R,4S,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O3/c1-10-3-4-11(7-16)14(8-17)13-6-15(2,9-18)5-12(10)13/h6,10-12,14,16-18H,3-5,7-9H2,1-2H3/t10-,11+,12-,14-,15+/m0/s1 |
| InChI Key | CXRTZNIGUJLOOU-CUZKYEQNSA-N |
| Popularity | 3 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 | 1.10 |
| Atomic LogP (AlogP) | 1.58 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| (-)-(2S,3S,6S,7S,9R)-tremul-1(10)-ene-11,12,14-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9830 | 98.30% |
| Caco-2 | + | 0.6087 | 60.87% |
| Blood Brain Barrier | + | 0.7243 | 72.43% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5858 | 58.58% |
| OATP2B1 inhibitior | - | 0.8503 | 85.03% |
| OATP1B1 inhibitior | + | 0.9165 | 91.65% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6626 | 66.26% |
| BSEP inhibitior | - | 0.9331 | 93.31% |
| P-glycoprotein inhibitior | - | 0.9422 | 94.22% |
| P-glycoprotein substrate | - | 0.7013 | 70.13% |
| CYP3A4 substrate | + | 0.5234 | 52.34% |
| CYP2C9 substrate | - | 0.7664 | 76.64% |
| CYP2D6 substrate | - | 0.7388 | 73.88% |
| CYP3A4 inhibition | - | 0.8374 | 83.74% |
| CYP2C9 inhibition | - | 0.7408 | 74.08% |
| CYP2C19 inhibition | - | 0.7736 | 77.36% |
| CYP2D6 inhibition | - | 0.8804 | 88.04% |
| CYP1A2 inhibition | - | 0.7199 | 71.99% |
| CYP2C8 inhibition | - | 0.7345 | 73.45% |
| CYP inhibitory promiscuity | - | 0.7461 | 74.61% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6011 | 60.11% |
| Eye corrosion | - | 0.9481 | 94.81% |
| Eye irritation | - | 0.7409 | 74.09% |
| Skin irritation | - | 0.7783 | 77.83% |
| Skin corrosion | - | 0.9574 | 95.74% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4806 | 48.06% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.6421 | 64.21% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5572 | 55.72% |
| Estrogen receptor binding | - | 0.5359 | 53.59% |
| Androgen receptor binding | - | 0.6270 | 62.70% |
| Thyroid receptor binding | - | 0.5417 | 54.17% |
| Glucocorticoid receptor binding | - | 0.5610 | 56.10% |
| Aromatase binding | - | 0.7569 | 75.69% |
| PPAR gamma | - | 0.8261 | 82.61% |
| Honey bee toxicity | - | 0.9481 | 94.81% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9827 | 98.27% |
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 | 96.70% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.90% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.19% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.44% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.94% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.70% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.75% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.82% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.71% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.18% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46872469 |
| LOTUS | LTS0023028 |
| wikiData | Q104972073 |