7-(4-hydroxybut-2-en-2-yl)-1,1-dimethyl-3,5,6,7-tetrahydro-2H-naphthalen-2-ol
| Internal ID | 6ae3ecc9-a380-4c10-b5dc-7a40db50bb52 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 7-(4-hydroxybut-2-en-2-yl)-1,1-dimethyl-3,5,6,7-tetrahydro-2H-naphthalen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24O2/c1-11(8-9-17)13-5-4-12-6-7-15(18)16(2,3)14(12)10-13/h6,8,10,13,15,17-18H,4-5,7,9H2,1-3H3 |
| InChI Key | YOAXHSPUOPMCPG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H24O2 |
| Molecular Weight | 248.36 g/mol |
| Exact Mass | 248.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.7968 | 79.68% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5739 | 57.39% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8518 | 85.18% |
| OATP1B3 inhibitior | + | 0.9568 | 95.68% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7042 | 70.42% |
| BSEP inhibitior | - | 0.6428 | 64.28% |
| P-glycoprotein inhibitior | - | 0.9591 | 95.91% |
| P-glycoprotein substrate | - | 0.8050 | 80.50% |
| CYP3A4 substrate | + | 0.5675 | 56.75% |
| CYP2C9 substrate | - | 0.8350 | 83.50% |
| CYP2D6 substrate | - | 0.7620 | 76.20% |
| CYP3A4 inhibition | - | 0.8536 | 85.36% |
| CYP2C9 inhibition | - | 0.9172 | 91.72% |
| CYP2C19 inhibition | - | 0.8500 | 85.00% |
| CYP2D6 inhibition | - | 0.8883 | 88.83% |
| CYP1A2 inhibition | - | 0.8412 | 84.12% |
| CYP2C8 inhibition | - | 0.7138 | 71.38% |
| CYP inhibitory promiscuity | - | 0.6940 | 69.40% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6475 | 64.75% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9535 | 95.35% |
| Skin irritation | - | 0.6540 | 65.40% |
| Skin corrosion | - | 0.9687 | 96.87% |
| Ames mutagenesis | - | 0.5354 | 53.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7147 | 71.47% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6226 | 62.26% |
| skin sensitisation | + | 0.5152 | 51.52% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6289 | 62.89% |
| Acute Oral Toxicity (c) | III | 0.8187 | 81.87% |
| Estrogen receptor binding | - | 0.7915 | 79.15% |
| Androgen receptor binding | - | 0.7905 | 79.05% |
| Thyroid receptor binding | - | 0.5937 | 59.37% |
| Glucocorticoid receptor binding | - | 0.5865 | 58.65% |
| Aromatase binding | - | 0.5749 | 57.49% |
| PPAR gamma | - | 0.5435 | 54.35% |
| Honey bee toxicity | - | 0.8424 | 84.24% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9044 | 90.44% |
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 | 97.45% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.29% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.82% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.45% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.39% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.97% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.93% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.37% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.16% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139590778 |
| LOTUS | LTS0022510 |
| wikiData | Q104201896 |