4-(Hydroxymethyl)-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalene-1,2-diol
| Internal ID | e35edc33-27a1-4bd3-8fbc-a1dc625e0b41 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Polyols > 1,2-diols |
| IUPAC Name | 4-(hydroxymethyl)-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalene-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O3/c1-9-10(8-16)15(4)7-5-6-14(2,3)13(15)12(18)11(9)17/h11-13,16-18H,5-8H2,1-4H3 |
| InChI Key | SQUSSQHYJYXURV-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H26O3 |
| Molecular Weight | 254.36 g/mol |
| Exact Mass | 254.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| AKOS040738821 |
| NCGC00386072-01 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9849 | 98.49% |
| Caco-2 | + | 0.7065 | 70.65% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6781 | 67.81% |
| OATP2B1 inhibitior | - | 0.8452 | 84.52% |
| OATP1B1 inhibitior | + | 0.8962 | 89.62% |
| OATP1B3 inhibitior | + | 0.9092 | 90.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8602 | 86.02% |
| P-glycoprotein inhibitior | - | 0.9184 | 91.84% |
| P-glycoprotein substrate | - | 0.9016 | 90.16% |
| CYP3A4 substrate | - | 0.5119 | 51.19% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7438 | 74.38% |
| CYP3A4 inhibition | - | 0.7636 | 76.36% |
| CYP2C9 inhibition | - | 0.7135 | 71.35% |
| CYP2C19 inhibition | - | 0.7735 | 77.35% |
| CYP2D6 inhibition | - | 0.8916 | 89.16% |
| CYP1A2 inhibition | - | 0.7695 | 76.95% |
| CYP2C8 inhibition | - | 0.8349 | 83.49% |
| CYP inhibitory promiscuity | - | 0.6619 | 66.19% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6864 | 68.64% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | + | 0.6167 | 61.67% |
| Skin irritation | - | 0.6375 | 63.75% |
| Skin corrosion | - | 0.9599 | 95.99% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5299 | 52.99% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5799 | 57.99% |
| skin sensitisation | - | 0.6147 | 61.47% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7585 | 75.85% |
| Acute Oral Toxicity (c) | III | 0.7313 | 73.13% |
| Estrogen receptor binding | - | 0.5772 | 57.72% |
| Androgen receptor binding | - | 0.6367 | 63.67% |
| Thyroid receptor binding | - | 0.5593 | 55.93% |
| Glucocorticoid receptor binding | - | 0.5529 | 55.29% |
| Aromatase binding | - | 0.5779 | 57.79% |
| PPAR gamma | - | 0.7099 | 70.99% |
| Honey bee toxicity | - | 0.9270 | 92.70% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9887 | 98.87% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.49% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.39% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.50% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.99% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.24% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.56% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.97% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.48% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.66% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.37% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 45359517 |
| LOTUS | LTS0251728 |
| wikiData | Q104197532 |