(3R,5S)-3-(hydroxymethyl)-2-methylhexane-2,3,5-triol
| Internal ID | 12b31eda-bbbe-486b-8677-ad804148681e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (3R,5S)-3-(hydroxymethyl)-2-methylhexane-2,3,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H18O4/c1-6(10)4-8(12,5-9)7(2,3)11/h6,9-12H,4-5H2,1-3H3/t6-,8+/m0/s1 |
| InChI Key | JQANTEBQUAHHPL-POYBYMJQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H18O4 |
| Molecular Weight | 178.23 g/mol |
| Exact Mass | 178.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -0.75 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7577 | 75.77% |
| Caco-2 | - | 0.6442 | 64.42% |
| Blood Brain Barrier | + | 0.6385 | 63.85% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5476 | 54.76% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.9105 | 91.05% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9536 | 95.36% |
| P-glycoprotein inhibitior | - | 0.9795 | 97.95% |
| P-glycoprotein substrate | - | 0.9230 | 92.30% |
| CYP3A4 substrate | - | 0.6698 | 66.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7639 | 76.39% |
| CYP3A4 inhibition | - | 0.8094 | 80.94% |
| CYP2C9 inhibition | - | 0.8605 | 86.05% |
| CYP2C19 inhibition | - | 0.8646 | 86.46% |
| CYP2D6 inhibition | - | 0.9314 | 93.14% |
| CYP1A2 inhibition | - | 0.8321 | 83.21% |
| CYP2C8 inhibition | - | 0.9807 | 98.07% |
| CYP inhibitory promiscuity | - | 0.9428 | 94.28% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7243 | 72.43% |
| Eye corrosion | - | 0.9721 | 97.21% |
| Eye irritation | + | 0.7379 | 73.79% |
| Skin irritation | - | 0.6800 | 68.00% |
| Skin corrosion | - | 0.9788 | 97.88% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5236 | 52.36% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5068 | 50.68% |
| skin sensitisation | - | 0.7428 | 74.28% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.9000 | 90.00% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5838 | 58.38% |
| Acute Oral Toxicity (c) | III | 0.5030 | 50.30% |
| Estrogen receptor binding | - | 0.8470 | 84.70% |
| Androgen receptor binding | - | 0.8355 | 83.55% |
| Thyroid receptor binding | - | 0.7417 | 74.17% |
| Glucocorticoid receptor binding | - | 0.8893 | 88.93% |
| Aromatase binding | - | 0.7586 | 75.86% |
| PPAR gamma | - | 0.8187 | 81.87% |
| Honey bee toxicity | - | 0.9681 | 96.81% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.9155 | 91.55% |
| Fish aquatic toxicity | - | 0.7650 | 76.50% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.44% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.91% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.77% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.51% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.91% | 87.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.87% | 85.14% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.40% | 97.23% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.25% | 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 | 163034122 |
| LOTUS | LTS0146113 |
| wikiData | Q105133410 |