5-Hydroxymethyl-1,1,4a-trimethyl-6-methylenedecahydronaphthalen-2-ol
| Internal ID | 61655937-b113-4723-bc88-9e4a2d2b8abf |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | 5-(hydroxymethyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O2/c1-10-5-6-12-14(2,3)13(17)7-8-15(12,4)11(10)9-16/h11-13,16-17H,1,5-9H2,2-4H3 |
| InChI Key | PFTWUCXOLILHIQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H26O2 |
| Molecular Weight | 238.37 g/mol |
| Exact Mass | 238.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| PFTWUCXOLILHIQ-UHFFFAOYSA-N |
| 5-(Hydroxymethyl)-1,1,4a-trimethyl-6-methylenedecahydro-2-naphthalenol # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.6714 | 67.14% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5237 | 52.37% |
| OATP2B1 inhibitior | - | 0.8485 | 84.85% |
| OATP1B1 inhibitior | + | 0.9327 | 93.27% |
| OATP1B3 inhibitior | + | 0.9548 | 95.48% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6385 | 63.85% |
| BSEP inhibitior | - | 0.9004 | 90.04% |
| P-glycoprotein inhibitior | - | 0.9427 | 94.27% |
| P-glycoprotein substrate | - | 0.9346 | 93.46% |
| CYP3A4 substrate | + | 0.5790 | 57.90% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.7009 | 70.09% |
| CYP2C9 inhibition | - | 0.8817 | 88.17% |
| CYP2C19 inhibition | - | 0.8214 | 82.14% |
| CYP2D6 inhibition | - | 0.9222 | 92.22% |
| CYP1A2 inhibition | - | 0.8602 | 86.02% |
| CYP2C8 inhibition | - | 0.8965 | 89.65% |
| CYP inhibitory promiscuity | - | 0.7038 | 70.38% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6881 | 68.81% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | + | 0.8078 | 80.78% |
| Skin irritation | - | 0.6634 | 66.34% |
| Skin corrosion | - | 0.9650 | 96.50% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4018 | 40.18% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.7101 | 71.01% |
| skin sensitisation | - | 0.5726 | 57.26% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6959 | 69.59% |
| Acute Oral Toxicity (c) | III | 0.8312 | 83.12% |
| Estrogen receptor binding | - | 0.6792 | 67.92% |
| Androgen receptor binding | - | 0.4869 | 48.69% |
| Thyroid receptor binding | - | 0.6354 | 63.54% |
| Glucocorticoid receptor binding | - | 0.5500 | 55.00% |
| Aromatase binding | - | 0.7503 | 75.03% |
| PPAR gamma | - | 0.8140 | 81.40% |
| Honey bee toxicity | - | 0.9153 | 91.53% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9826 | 98.26% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.96% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.66% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.58% | 97.09% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 89.27% | 99.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.54% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.35% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.89% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.27% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.30% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.86% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.81% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.55% | 98.10% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.62% | 83.82% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 584513 |
| LOTUS | LTS0015694 |
| wikiData | Q104194617 |