2,3-Dihydroxy-1-(4-methyl-9H-pyrido[3,4-b]indol-1-yl)propan-1-one
| Internal ID | 2197985c-abb7-475b-be04-e4977883d4ca |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 2,3-dihydroxy-1-(4-methyl-9H-pyrido[3,4-b]indol-1-yl)propan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H14N2O3/c1-8-6-16-14(15(20)11(19)7-18)13-12(8)9-4-2-3-5-10(9)17-13/h2-6,11,17-19H,7H2,1H3 |
| InChI Key | QATLRHOKLQIJNA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H14N2O3 |
| Molecular Weight | 270.28 g/mol |
| Exact Mass | 270.10044231 g/mol |
| Topological Polar Surface Area (TPSA) | 86.20 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.56 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2,3-Dihydroxy-1-(4-methyl-9H-pyrido[3,4-b]indol-1-yl)propan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/23-dihydroxy-1-4-methyl-9h-pyrido34-bindol-1-ylpropan-1-one.jpg "2D Structure of 2,3-Dihydroxy-1-(4-methyl-9H-pyrido[3,4-b]indol-1-yl)propan-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | - | 0.9030 | 90.30% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7460 | 74.60% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.9071 | 90.71% |
| OATP1B3 inhibitior | + | 0.9488 | 94.88% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5699 | 56.99% |
| P-glycoprotein inhibitior | - | 0.9149 | 91.49% |
| P-glycoprotein substrate | - | 0.7761 | 77.61% |
| CYP3A4 substrate | + | 0.5512 | 55.12% |
| CYP2C9 substrate | + | 0.6099 | 60.99% |
| CYP2D6 substrate | - | 0.8607 | 86.07% |
| CYP3A4 inhibition | - | 0.6784 | 67.84% |
| CYP2C9 inhibition | - | 0.8006 | 80.06% |
| CYP2C19 inhibition | - | 0.8364 | 83.64% |
| CYP2D6 inhibition | - | 0.8651 | 86.51% |
| CYP1A2 inhibition | + | 0.5916 | 59.16% |
| CYP2C8 inhibition | + | 0.5672 | 56.72% |
| CYP inhibitory promiscuity | - | 0.7928 | 79.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9030 | 90.30% |
| Carcinogenicity (trinary) | Non-required | 0.6697 | 66.97% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9649 | 96.49% |
| Skin irritation | - | 0.8127 | 81.27% |
| Skin corrosion | - | 0.9528 | 95.28% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6956 | 69.56% |
| Micronuclear | + | 0.7074 | 70.74% |
| Hepatotoxicity | - | 0.6851 | 68.51% |
| skin sensitisation | - | 0.8885 | 88.85% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8833 | 88.33% |
| Acute Oral Toxicity (c) | III | 0.6940 | 69.40% |
| Estrogen receptor binding | - | 0.5549 | 55.49% |
| Androgen receptor binding | + | 0.5730 | 57.30% |
| Thyroid receptor binding | - | 0.5713 | 57.13% |
| Glucocorticoid receptor binding | + | 0.8395 | 83.95% |
| Aromatase binding | + | 0.6124 | 61.24% |
| PPAR gamma | + | 0.6201 | 62.01% |
| Honey bee toxicity | - | 0.9010 | 90.10% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.9453 | 94.53% |
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 | 95.91% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.86% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.73% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.49% | 98.95% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.98% | 88.56% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 89.65% | 97.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.39% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.31% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.97% | 91.11% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.92% | 95.56% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.55% | 92.98% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.89% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.90% | 94.45% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.57% | 93.65% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 86.57% | 89.44% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.22% | 94.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.42% | 89.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.55% | 92.97% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.93% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.73% | 99.23% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 82.18% | 85.49% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 82.06% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.93% | 99.17% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 81.63% | 93.81% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.42% | 87.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.32% | 94.00% |
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 | 10265132 |
| LOTUS | LTS0160084 |
| wikiData | Q75067368 |