(1R,2S,4S)-4-[(2S)-1-hydroxypropan-2-yl]-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene-2,7-diol
| Internal ID | 4200a162-4ee6-4986-a5c9-483f4356ca24 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,2S,4S)-4-[(2S)-1-hydroxypropan-2-yl]-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene-2,7-diol |
| SMILES (Canonical) | CC1C(CC(C2=C1C=C(C(=C2)C)O)C(C)CO)O |
| SMILES (Isomeric) | C[C@H]1[C@H](C[C@H](C2=C1C=C(C(=C2)C)O)[C@H](C)CO)O |
| InChI | InChI=1S/C15H22O3/c1-8-4-13-11(9(2)7-16)5-15(18)10(3)12(13)6-14(8)17/h4,6,9-11,15-18H,5,7H2,1-3H3/t9-,10-,11+,15+/m1/s1 |
| InChI Key | MGBUZVXHLLSUJN-OZWUEAAUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.28 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4S)-4-[(2S)-1-hydroxypropan-2-yl]-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene-2,7-diol](https://plantaedb.com/storage/docs/compounds/2023/11/1r2s4s-4-2s-1-hydroxypropan-2-yl-16-dimethyl-1234-tetrahydronaphthalene-27-diol.jpg "2D Structure of (1R,2S,4S)-4-[(2S)-1-hydroxypropan-2-yl]-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene-2,7-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.7174 | 71.74% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7516 | 75.16% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.9126 | 91.26% |
| OATP1B3 inhibitior | + | 0.9114 | 91.14% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9283 | 92.83% |
| P-glycoprotein inhibitior | - | 0.9454 | 94.54% |
| P-glycoprotein substrate | - | 0.5692 | 56.92% |
| CYP3A4 substrate | - | 0.5266 | 52.66% |
| CYP2C9 substrate | - | 0.5598 | 55.98% |
| CYP2D6 substrate | + | 0.4218 | 42.18% |
| CYP3A4 inhibition | - | 0.5746 | 57.46% |
| CYP2C9 inhibition | - | 0.7641 | 76.41% |
| CYP2C19 inhibition | - | 0.5316 | 53.16% |
| CYP2D6 inhibition | - | 0.7919 | 79.19% |
| CYP1A2 inhibition | + | 0.8410 | 84.10% |
| CYP2C8 inhibition | - | 0.9510 | 95.10% |
| CYP inhibitory promiscuity | - | 0.5740 | 57.40% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8020 | 80.20% |
| Carcinogenicity (trinary) | Non-required | 0.6713 | 67.13% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9321 | 93.21% |
| Skin irritation | - | 0.7021 | 70.21% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6105 | 61.05% |
| Micronuclear | - | 0.8341 | 83.41% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.6269 | 62.69% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8530 | 85.30% |
| Acute Oral Toxicity (c) | III | 0.6720 | 67.20% |
| Estrogen receptor binding | - | 0.7974 | 79.74% |
| Androgen receptor binding | + | 0.5652 | 56.52% |
| Thyroid receptor binding | + | 0.6547 | 65.47% |
| Glucocorticoid receptor binding | - | 0.5663 | 56.63% |
| Aromatase binding | - | 0.8251 | 82.51% |
| PPAR gamma | - | 0.7722 | 77.22% |
| Honey bee toxicity | - | 0.9246 | 92.46% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9716 | 97.16% |
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 | 95.89% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.42% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.29% | 91.11% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.35% | 97.23% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.97% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.61% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.23% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.09% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.02% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.98% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.71% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.17% | 89.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.98% | 89.62% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.37% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 46844383 |
| LOTUS | LTS0177248 |
| wikiData | Q105252057 |