(1R,4S)-1-[(1S)-1,5-dimethylhex-4-enyl]-4-methyl-tetralin-6-ol
| Internal ID | 9f2a021a-dc17-4846-85dd-4a4eebbab9e8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (5R,8S)-8-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H28O/c1-13(2)6-5-7-14(3)17-10-8-15(4)19-12-16(20)9-11-18(17)19/h6,9,11-12,14-15,17,20H,5,7-8,10H2,1-4H3/t14-,15-,17+/m0/s1 |
| InChI Key | NDFADWAPDOEPLB-YQQAZPJKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O |
| Molecular Weight | 272.40 g/mol |
| Exact Mass | 272.214015512 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.76 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 2-Naphthalenol, 5-[(1S)-1,5-dimethyl-4-hexenyl]-5,6,7,8-tetrahydro-8-methyl-, (5R,8S)- |
![2D Structure of (1R,4S)-1-[(1S)-1,5-dimethylhex-4-enyl]-4-methyl-tetralin-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1r4s-1-1s-15-dimethylhex-4-enyl-4-methyl-tetralin-6-ol.jpg "2D Structure of (1R,4S)-1-[(1S)-1,5-dimethylhex-4-enyl]-4-methyl-tetralin-6-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8785 | 87.85% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5780 | 57.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8713 | 87.13% |
| OATP1B3 inhibitior | + | 0.9266 | 92.66% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8055 | 80.55% |
| P-glycoprotein inhibitior | - | 0.7941 | 79.41% |
| P-glycoprotein substrate | + | 0.5956 | 59.56% |
| CYP3A4 substrate | + | 0.5192 | 51.92% |
| CYP2C9 substrate | - | 0.5774 | 57.74% |
| CYP2D6 substrate | + | 0.4353 | 43.53% |
| CYP3A4 inhibition | - | 0.7467 | 74.67% |
| CYP2C9 inhibition | - | 0.5529 | 55.29% |
| CYP2C19 inhibition | + | 0.6275 | 62.75% |
| CYP2D6 inhibition | - | 0.8223 | 82.23% |
| CYP1A2 inhibition | + | 0.8702 | 87.02% |
| CYP2C8 inhibition | - | 0.8291 | 82.91% |
| CYP inhibitory promiscuity | + | 0.7164 | 71.64% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8111 | 81.11% |
| Carcinogenicity (trinary) | Non-required | 0.6473 | 64.73% |
| Eye corrosion | - | 0.9542 | 95.42% |
| Eye irritation | - | 0.9513 | 95.13% |
| Skin irritation | - | 0.6705 | 67.05% |
| Skin corrosion | - | 0.6782 | 67.82% |
| Ames mutagenesis | - | 0.5937 | 59.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7863 | 78.63% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5756 | 57.56% |
| skin sensitisation | + | 0.7710 | 77.10% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8761 | 87.61% |
| Acute Oral Toxicity (c) | III | 0.6690 | 66.90% |
| Estrogen receptor binding | - | 0.7717 | 77.17% |
| Androgen receptor binding | + | 0.6455 | 64.55% |
| Thyroid receptor binding | + | 0.6897 | 68.97% |
| Glucocorticoid receptor binding | - | 0.5354 | 53.54% |
| Aromatase binding | - | 0.6002 | 60.02% |
| PPAR gamma | - | 0.5618 | 56.18% |
| Honey bee toxicity | - | 0.9369 | 93.69% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.84% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.44% | 91.11% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 93.95% | 99.18% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.49% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.10% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.22% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.92% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.52% | 90.71% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.99% | 97.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.40% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.25% | 93.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.06% | 89.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.78% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.07% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.53% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.28% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.21% | 93.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.19% | 95.56% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.03% | 90.24% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.92% | 93.40% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.51% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.29% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16728496 |
| LOTUS | LTS0236654 |
| wikiData | Q105177514 |