(5S,8S)-5-[(2R)-1-hydroxypropan-2-yl]-3,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol
| Internal ID | 6e3b2879-5907-4f4c-90bd-5a9079b57eae |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (5S,8S)-5-[(2R)-1-hydroxypropan-2-yl]-3,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol |
| SMILES (Canonical) | CC1CCC(C2=C1C=C(C(=C2)C)O)C(C)CO |
| SMILES (Isomeric) | C[C@H]1CC[C@H](C2=C1C=C(C(=C2)C)O)[C@@H](C)CO |
| InChI | InChI=1S/C15H22O2/c1-9-4-5-12(11(3)8-16)14-6-10(2)15(17)7-13(9)14/h6-7,9,11-12,16-17H,4-5,8H2,1-3H3/t9-,11-,12-/m0/s1 |
| InChI Key | JZRBLGYAAXGCNI-DLOVCJGASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (5S,8S)-5-[(2R)-1-hydroxypropan-2-yl]-3,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/5s8s-5-2r-1-hydroxypropan-2-yl-38-dimethyl-5678-tetrahydronaphthalen-2-ol.jpg "2D Structure of (5S,8S)-5-[(2R)-1-hydroxypropan-2-yl]-3,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.8391 | 83.91% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7717 | 77.17% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.9239 | 92.39% |
| OATP1B3 inhibitior | - | 0.2681 | 26.81% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9419 | 94.19% |
| P-glycoprotein inhibitior | - | 0.9647 | 96.47% |
| P-glycoprotein substrate | - | 0.5871 | 58.71% |
| CYP3A4 substrate | - | 0.5186 | 51.86% |
| CYP2C9 substrate | + | 0.5914 | 59.14% |
| CYP2D6 substrate | + | 0.4078 | 40.78% |
| CYP3A4 inhibition | - | 0.6529 | 65.29% |
| CYP2C9 inhibition | - | 0.6059 | 60.59% |
| CYP2C19 inhibition | + | 0.5238 | 52.38% |
| CYP2D6 inhibition | - | 0.8810 | 88.10% |
| CYP1A2 inhibition | + | 0.9519 | 95.19% |
| CYP2C8 inhibition | - | 0.9131 | 91.31% |
| CYP inhibitory promiscuity | + | 0.5585 | 55.85% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.6774 | 67.74% |
| Eye corrosion | - | 0.9679 | 96.79% |
| Eye irritation | - | 0.7279 | 72.79% |
| Skin irritation | - | 0.7383 | 73.83% |
| Skin corrosion | - | 0.8621 | 86.21% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4605 | 46.05% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.6024 | 60.24% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8943 | 89.43% |
| Acute Oral Toxicity (c) | IV | 0.4803 | 48.03% |
| Estrogen receptor binding | - | 0.9092 | 90.92% |
| Androgen receptor binding | - | 0.4847 | 48.47% |
| Thyroid receptor binding | + | 0.6858 | 68.58% |
| Glucocorticoid receptor binding | - | 0.6594 | 65.94% |
| Aromatase binding | - | 0.8352 | 83.52% |
| PPAR gamma | - | 0.8192 | 81.92% |
| Honey bee toxicity | - | 0.9605 | 96.05% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9903 | 99.03% |
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 | 96.58% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.03% | 96.09% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 89.22% | 90.24% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.23% | 89.62% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.81% | 97.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.17% | 93.40% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.49% | 93.18% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.24% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.25% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.84% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.48% | 83.82% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.05% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.56% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.32% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.84% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.53% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.33% | 99.15% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.57% | 99.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163006081 |
| LOTUS | LTS0071579 |
| wikiData | Q105137521 |