6-(hydroxymethyl)-4-(1-hydroxypropan-2-yl)-1-methyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
| Internal ID | 913dbcac-5fc5-474a-935c-8a5c6d57cad1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 6-(hydroxymethyl)-4-(1-hydroxypropan-2-yl)-1-methyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O3/c1-10(8-16)12-5-6-15(2,18)14-4-3-11(9-17)7-13(12)14/h7,10,12-14,16-18H,3-6,8-9H2,1-2H3 |
| InChI Key | LZXFFWYWCBBKFD-UHFFFAOYSA-N |
| Popularity | 0 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 | 0.90 |
| Atomic LogP (AlogP) | 1.72 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | + | 0.7762 | 77.62% |
| Blood Brain Barrier | + | 0.5990 | 59.90% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5492 | 54.92% |
| OATP2B1 inhibitior | - | 0.8524 | 85.24% |
| OATP1B1 inhibitior | + | 0.9090 | 90.90% |
| OATP1B3 inhibitior | + | 0.9661 | 96.61% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6206 | 62.06% |
| BSEP inhibitior | - | 0.9073 | 90.73% |
| P-glycoprotein inhibitior | - | 0.9394 | 93.94% |
| P-glycoprotein substrate | - | 0.7204 | 72.04% |
| CYP3A4 substrate | + | 0.5481 | 54.81% |
| CYP2C9 substrate | - | 0.7534 | 75.34% |
| CYP2D6 substrate | - | 0.7552 | 75.52% |
| CYP3A4 inhibition | - | 0.6499 | 64.99% |
| CYP2C9 inhibition | - | 0.8590 | 85.90% |
| CYP2C19 inhibition | - | 0.8162 | 81.62% |
| CYP2D6 inhibition | - | 0.8802 | 88.02% |
| CYP1A2 inhibition | - | 0.8653 | 86.53% |
| CYP2C8 inhibition | - | 0.7911 | 79.11% |
| CYP inhibitory promiscuity | - | 0.8350 | 83.50% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6342 | 63.42% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9130 | 91.30% |
| Skin irritation | - | 0.7711 | 77.11% |
| Skin corrosion | - | 0.9732 | 97.32% |
| Ames mutagenesis | - | 0.6607 | 66.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6046 | 60.46% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5611 | 56.11% |
| skin sensitisation | - | 0.6615 | 66.15% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7599 | 75.99% |
| Acute Oral Toxicity (c) | III | 0.6957 | 69.57% |
| Estrogen receptor binding | - | 0.6493 | 64.93% |
| Androgen receptor binding | - | 0.5089 | 50.89% |
| Thyroid receptor binding | + | 0.6328 | 63.28% |
| Glucocorticoid receptor binding | + | 0.5656 | 56.56% |
| Aromatase binding | - | 0.7259 | 72.59% |
| PPAR gamma | - | 0.8232 | 82.32% |
| Honey bee toxicity | - | 0.9385 | 93.85% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9261 | 92.61% |
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 | 98.46% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.64% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.43% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.61% | 83.82% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.74% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.49% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.21% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.26% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.16% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.06% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.53% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.46% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.45% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162870531 |
| LOTUS | LTS0149854 |
| wikiData | Q104171493 |