2-[(2R,4aS,8aR)-8-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl]propan-2-ol
| Internal ID | 705525bb-e026-46a2-be84-210064623831 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 2-[(2R,4aS,8aR)-8-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl]propan-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H24O/c1-10-5-4-6-11-7-8-12(9-13(10)11)14(2,3)15/h5,11-13,15H,4,6-9H2,1-3H3/t11-,12+,13-/m0/s1 |
| InChI Key | IPZIYGAXCZTOMH-XQQFMLRXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H24O |
| Molecular Weight | 208.34 g/mol |
| Exact Mass | 208.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2-[(2R,4aS,8aR)-8-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl]propan-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2-2r4as8ar-8-methyl-12344a568a-octahydronaphthalen-2-ylpropan-2-ol.jpg "2D Structure of 2-[(2R,4aS,8aR)-8-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl]propan-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.6412 | 64.12% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.4733 | 47.33% |
| OATP2B1 inhibitior | - | 0.8447 | 84.47% |
| OATP1B1 inhibitior | + | 0.9523 | 95.23% |
| OATP1B3 inhibitior | + | 0.8607 | 86.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8564 | 85.64% |
| P-glycoprotein inhibitior | - | 0.9505 | 95.05% |
| P-glycoprotein substrate | - | 0.7991 | 79.91% |
| CYP3A4 substrate | - | 0.5197 | 51.97% |
| CYP2C9 substrate | - | 0.5471 | 54.71% |
| CYP2D6 substrate | - | 0.7267 | 72.67% |
| CYP3A4 inhibition | - | 0.8996 | 89.96% |
| CYP2C9 inhibition | + | 0.5450 | 54.50% |
| CYP2C19 inhibition | + | 0.5895 | 58.95% |
| CYP2D6 inhibition | - | 0.9129 | 91.29% |
| CYP1A2 inhibition | - | 0.8044 | 80.44% |
| CYP2C8 inhibition | - | 0.6374 | 63.74% |
| CYP inhibitory promiscuity | - | 0.6135 | 61.35% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6125 | 61.25% |
| Eye corrosion | - | 0.9598 | 95.98% |
| Eye irritation | - | 0.7673 | 76.73% |
| Skin irritation | + | 0.5160 | 51.60% |
| Skin corrosion | - | 0.9597 | 95.97% |
| Ames mutagenesis | - | 0.7732 | 77.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4846 | 48.46% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.7051 | 70.51% |
| skin sensitisation | + | 0.8102 | 81.02% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6578 | 65.78% |
| Acute Oral Toxicity (c) | III | 0.5419 | 54.19% |
| Estrogen receptor binding | - | 0.8912 | 89.12% |
| Androgen receptor binding | - | 0.7011 | 70.11% |
| Thyroid receptor binding | - | 0.6126 | 61.26% |
| Glucocorticoid receptor binding | - | 0.5197 | 51.97% |
| Aromatase binding | - | 0.8529 | 85.29% |
| PPAR gamma | - | 0.8386 | 83.86% |
| Honey bee toxicity | - | 0.9263 | 92.63% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9859 | 98.59% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.20% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.09% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.12% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.74% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.51% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.94% | 92.94% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.28% | 93.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.26% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.96% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.93% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.38% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162914980 |
| LOTUS | LTS0026253 |
| wikiData | Q105117613 |