(2S,3S)-2,3-dimethyl-4-(3,4,5-trimethoxyphenyl)butan-1-ol
| Internal ID | dcfd5c62-5f91-4102-bc4b-d87e29d5a8d9 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylpropanes |
| IUPAC Name | (2S,3S)-2,3-dimethyl-4-(3,4,5-trimethoxyphenyl)butan-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O4/c1-10(11(2)9-16)6-12-7-13(17-3)15(19-5)14(8-12)18-4/h7-8,10-11,16H,6,9H2,1-5H3/t10-,11+/m0/s1 |
| InChI Key | LZIHJBFPJJTCCX-WDEREUQCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O4 |
| Molecular Weight | 268.35 g/mol |
| Exact Mass | 268.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 47.90 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9759 | 97.59% |
| Caco-2 | + | 0.9593 | 95.93% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8229 | 82.29% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.9184 | 91.84% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7030 | 70.30% |
| P-glycoprotein inhibitior | - | 0.9356 | 93.56% |
| P-glycoprotein substrate | - | 0.8861 | 88.61% |
| CYP3A4 substrate | - | 0.6324 | 63.24% |
| CYP2C9 substrate | - | 0.6220 | 62.20% |
| CYP2D6 substrate | + | 0.3916 | 39.16% |
| CYP3A4 inhibition | + | 0.5848 | 58.48% |
| CYP2C9 inhibition | - | 0.8684 | 86.84% |
| CYP2C19 inhibition | - | 0.6202 | 62.02% |
| CYP2D6 inhibition | - | 0.8331 | 83.31% |
| CYP1A2 inhibition | + | 0.5251 | 52.51% |
| CYP2C8 inhibition | - | 0.7284 | 72.84% |
| CYP inhibitory promiscuity | - | 0.7787 | 77.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7550 | 75.50% |
| Carcinogenicity (trinary) | Non-required | 0.6906 | 69.06% |
| Eye corrosion | - | 0.9518 | 95.18% |
| Eye irritation | - | 0.7560 | 75.60% |
| Skin irritation | - | 0.7127 | 71.27% |
| Skin corrosion | - | 0.9551 | 95.51% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8654 | 86.54% |
| Micronuclear | - | 0.9219 | 92.19% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.5605 | 56.05% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7685 | 76.85% |
| Acute Oral Toxicity (c) | III | 0.6945 | 69.45% |
| Estrogen receptor binding | - | 0.8006 | 80.06% |
| Androgen receptor binding | - | 0.7595 | 75.95% |
| Thyroid receptor binding | - | 0.5385 | 53.85% |
| Glucocorticoid receptor binding | - | 0.6917 | 69.17% |
| Aromatase binding | - | 0.6283 | 62.83% |
| PPAR gamma | - | 0.5336 | 53.36% |
| Honey bee toxicity | - | 0.9068 | 90.68% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7449 | 74.49% |
| Fish aquatic toxicity | + | 0.9437 | 94.37% |
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 | 97.47% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.32% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.01% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.72% | 90.20% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.08% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.28% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.82% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.35% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.81% | 90.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.85% | 87.45% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.67% | 89.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.35% | 92.62% |
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 | 163049796 |
| LOTUS | LTS0244135 |
| wikiData | Q105159891 |