3,11,15-Trihydroxydrimene
| Internal ID | bea0aad2-5809-44a4-879b-0adb90604ca7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | (1S,2R,4aS,5S,8aR)-1,5-bis(hydroxymethyl)-1,4a,6-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O3/c1-10-4-5-12-14(2,11(10)8-16)7-6-13(18)15(12,3)9-17/h4,11-13,16-18H,5-9H2,1-3H3/t11-,12+,13+,14+,15+/m0/s1 |
| InChI Key | UYMHEXBKIPYBOX-NJVJYBDUSA-N |
| Popularity | 2 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 | 1.70 |
| Atomic LogP (AlogP) | 1.72 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9825 | 98.25% |
| Caco-2 | + | 0.6383 | 63.83% |
| Blood Brain Barrier | + | 0.6785 | 67.85% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5046 | 50.46% |
| OATP2B1 inhibitior | - | 0.8481 | 84.81% |
| OATP1B1 inhibitior | + | 0.9429 | 94.29% |
| OATP1B3 inhibitior | + | 0.9281 | 92.81% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6369 | 63.69% |
| BSEP inhibitior | - | 0.7107 | 71.07% |
| P-glycoprotein inhibitior | - | 0.9637 | 96.37% |
| P-glycoprotein substrate | - | 0.8406 | 84.06% |
| CYP3A4 substrate | + | 0.5852 | 58.52% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.7928 | 79.28% |
| CYP2C9 inhibition | - | 0.8432 | 84.32% |
| CYP2C19 inhibition | - | 0.8022 | 80.22% |
| CYP2D6 inhibition | - | 0.9215 | 92.15% |
| CYP1A2 inhibition | - | 0.8743 | 87.43% |
| CYP2C8 inhibition | - | 0.8749 | 87.49% |
| CYP inhibitory promiscuity | - | 0.8462 | 84.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6246 | 62.46% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.7784 | 77.84% |
| Skin irritation | - | 0.6620 | 66.20% |
| Skin corrosion | - | 0.9657 | 96.57% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4866 | 48.66% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6923 | 69.23% |
| skin sensitisation | - | 0.8032 | 80.32% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4773 | 47.73% |
| Acute Oral Toxicity (c) | III | 0.6690 | 66.90% |
| Estrogen receptor binding | - | 0.7627 | 76.27% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5132 | 51.32% |
| Glucocorticoid receptor binding | - | 0.6793 | 67.93% |
| Aromatase binding | - | 0.7575 | 75.75% |
| PPAR gamma | - | 0.7551 | 75.51% |
| Honey bee toxicity | - | 0.9083 | 90.83% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9373 | 93.73% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.36% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.07% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.89% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.05% | 96.61% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.71% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.62% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.31% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.12% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.88% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.04% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.63% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.35% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.27% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71665841 |
| LOTUS | LTS0047136 |
| wikiData | Q77281522 |