5-(2-hydroxyethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
| Internal ID | 1b978eb3-6d17-4b57-ac21-9b8b08251c3a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids |
| IUPAC Name | 5-(2-hydroxyethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| SMILES (Canonical) | CC12CCCC(C1CCC(=C)C2CCO)(C)C(=O)O |
| SMILES (Isomeric) | CC12CCCC(C1CCC(=C)C2CCO)(C)C(=O)O |
| InChI | InChI=1S/C16H26O3/c1-11-5-6-13-15(2,12(11)7-10-17)8-4-9-16(13,3)14(18)19/h12-13,17H,1,4-10H2,2-3H3,(H,18,19) |
| InChI Key | PWMRSBPOXWIARE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26O3 |
| Molecular Weight | 266.38 g/mol |
| Exact Mass | 266.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.8099 | 80.99% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6983 | 69.83% |
| OATP2B1 inhibitior | - | 0.8499 | 84.99% |
| OATP1B1 inhibitior | + | 0.8233 | 82.33% |
| OATP1B3 inhibitior | + | 0.9088 | 90.88% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5572 | 55.72% |
| BSEP inhibitior | - | 0.6880 | 68.80% |
| P-glycoprotein inhibitior | - | 0.9239 | 92.39% |
| P-glycoprotein substrate | - | 0.8718 | 87.18% |
| CYP3A4 substrate | + | 0.5626 | 56.26% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.8732 | 87.32% |
| CYP3A4 inhibition | - | 0.5307 | 53.07% |
| CYP2C9 inhibition | - | 0.8202 | 82.02% |
| CYP2C19 inhibition | - | 0.8883 | 88.83% |
| CYP2D6 inhibition | - | 0.9173 | 91.73% |
| CYP1A2 inhibition | - | 0.8469 | 84.69% |
| CYP2C8 inhibition | - | 0.8065 | 80.65% |
| CYP inhibitory promiscuity | - | 0.8310 | 83.10% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6449 | 64.49% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.4877 | 48.77% |
| Skin irritation | - | 0.7153 | 71.53% |
| Skin corrosion | - | 0.9719 | 97.19% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6321 | 63.21% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6906 | 69.06% |
| skin sensitisation | - | 0.5923 | 59.23% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6956 | 69.56% |
| Estrogen receptor binding | - | 0.5349 | 53.49% |
| Androgen receptor binding | + | 0.5236 | 52.36% |
| Thyroid receptor binding | - | 0.5396 | 53.96% |
| Glucocorticoid receptor binding | + | 0.6461 | 64.61% |
| Aromatase binding | - | 0.5924 | 59.24% |
| PPAR gamma | - | 0.6271 | 62.71% |
| Honey bee toxicity | - | 0.9442 | 94.42% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.96% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.77% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.28% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.80% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.29% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.36% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.04% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.91% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.52% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 74941980 |
| LOTUS | LTS0021219 |
| wikiData | Q104195482 |