(2S,3S,4S)-4-methyl-1-phenylhexane-2,3-diol
| Internal ID | b7d56509-7ed9-4174-a9a7-7b4de3b97cab |
| Taxonomy | Benzenoids > Benzene and substituted derivatives |
| IUPAC Name | (2S,3S,4S)-4-methyl-1-phenylhexane-2,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H20O2/c1-3-10(2)13(15)12(14)9-11-7-5-4-6-8-11/h4-8,10,12-15H,3,9H2,1-2H3/t10-,12-,13-/m0/s1 |
| InChI Key | RBQGXGKGCGSNPQ-DRZSPHRISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H20O2 |
| Molecular Weight | 208.30 g/mol |
| Exact Mass | 208.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9856 | 98.56% |
| Caco-2 | + | 0.9533 | 95.33% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6332 | 63.32% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9172 | 91.72% |
| OATP1B3 inhibitior | + | 0.9283 | 92.83% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8450 | 84.50% |
| P-glycoprotein inhibitior | - | 0.9702 | 97.02% |
| P-glycoprotein substrate | - | 0.9003 | 90.03% |
| CYP3A4 substrate | - | 0.7575 | 75.75% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | + | 0.3769 | 37.69% |
| CYP3A4 inhibition | - | 0.8630 | 86.30% |
| CYP2C9 inhibition | - | 0.7770 | 77.70% |
| CYP2C19 inhibition | - | 0.7766 | 77.66% |
| CYP2D6 inhibition | - | 0.8246 | 82.46% |
| CYP1A2 inhibition | - | 0.7362 | 73.62% |
| CYP2C8 inhibition | - | 0.9638 | 96.38% |
| CYP inhibitory promiscuity | - | 0.8651 | 86.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6919 | 69.19% |
| Carcinogenicity (trinary) | Non-required | 0.6407 | 64.07% |
| Eye corrosion | - | 0.9236 | 92.36% |
| Eye irritation | - | 0.9477 | 94.77% |
| Skin irritation | - | 0.7121 | 71.21% |
| Skin corrosion | - | 0.8880 | 88.80% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6410 | 64.10% |
| Micronuclear | - | 0.7741 | 77.41% |
| Hepatotoxicity | - | 0.5436 | 54.36% |
| skin sensitisation | + | 0.7855 | 78.55% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7877 | 78.77% |
| Acute Oral Toxicity (c) | III | 0.7332 | 73.32% |
| Estrogen receptor binding | - | 0.7039 | 70.39% |
| Androgen receptor binding | - | 0.6482 | 64.82% |
| Thyroid receptor binding | - | 0.6372 | 63.72% |
| Glucocorticoid receptor binding | - | 0.7288 | 72.88% |
| Aromatase binding | - | 0.8049 | 80.49% |
| PPAR gamma | - | 0.6349 | 63.49% |
| Honey bee toxicity | - | 0.9712 | 97.12% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.7877 | 78.77% |
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 | 98.76% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.86% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.87% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.47% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.84% | 94.73% |
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 | 162874928 |
| LOTUS | LTS0096110 |
| wikiData | Q105233263 |