2-(Hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
| Internal ID | 44ab38d7-eb4f-4ae5-8aab-974490f5d41a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols |
| IUPAC Name | 2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde |
| SMILES (Canonical) | CC1(CCCC2(C1CCC(=C2C=O)CO)C)C |
| SMILES (Isomeric) | CC1(CCCC2(C1CCC(=C2C=O)CO)C)C |
| InChI | InChI=1S/C15H24O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h10,13,16H,4-9H2,1-3H3 |
| InChI Key | XQLANZDJEDVQJK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.10 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.9005 | 90.05% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5468 | 54.68% |
| OATP2B1 inhibitior | - | 0.8504 | 85.04% |
| OATP1B1 inhibitior | + | 0.8705 | 87.05% |
| OATP1B3 inhibitior | - | 0.3019 | 30.19% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | + | 0.6186 | 61.86% |
| BSEP inhibitior | - | 0.6683 | 66.83% |
| P-glycoprotein inhibitior | - | 0.9019 | 90.19% |
| P-glycoprotein substrate | - | 0.9035 | 90.35% |
| CYP3A4 substrate | + | 0.5452 | 54.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8563 | 85.63% |
| CYP3A4 inhibition | - | 0.7964 | 79.64% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.5858 | 58.58% |
| CYP2D6 inhibition | - | 0.9073 | 90.73% |
| CYP1A2 inhibition | - | 0.8187 | 81.87% |
| CYP2C8 inhibition | - | 0.8052 | 80.52% |
| CYP inhibitory promiscuity | - | 0.6063 | 60.63% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6374 | 63.74% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.6985 | 69.85% |
| Skin irritation | - | 0.7362 | 73.62% |
| Skin corrosion | - | 0.9797 | 97.97% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4946 | 49.46% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6396 | 63.96% |
| skin sensitisation | + | 0.6292 | 62.92% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4671 | 46.71% |
| Acute Oral Toxicity (c) | III | 0.5400 | 54.00% |
| Estrogen receptor binding | - | 0.8253 | 82.53% |
| Androgen receptor binding | - | 0.7201 | 72.01% |
| Thyroid receptor binding | - | 0.5312 | 53.12% |
| Glucocorticoid receptor binding | - | 0.7573 | 75.73% |
| Aromatase binding | - | 0.6956 | 69.56% |
| PPAR gamma | - | 0.7612 | 76.12% |
| Honey bee toxicity | - | 0.9510 | 95.10% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.42% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.84% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.83% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.59% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.30% | 95.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.56% | 97.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.06% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.67% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.51% | 95.93% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 83.16% | 86.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.07% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.88% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.44% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162821305 |
| LOTUS | LTS0270464 |
| wikiData | Q104201251 |