[1-(2-acetyloxy-1-hydroxyethyl)-9H-pyrido[3,4-b]indol-3-yl]methyl acetate
| Internal ID | d0a6ff42-8d46-42b7-9372-3963c2426f5c |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | [1-(2-acetyloxy-1-hydroxyethyl)-9H-pyrido[3,4-b]indol-3-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H18N2O5/c1-10(21)24-8-12-7-14-13-5-3-4-6-15(13)20-17(14)18(19-12)16(23)9-25-11(2)22/h3-7,16,20,23H,8-9H2,1-2H3 |
| InChI Key | ULBLUJBIDCYVTD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H18N2O5 |
| Molecular Weight | 342.30 g/mol |
| Exact Mass | 342.12157168 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.38 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [1-(2-acetyloxy-1-hydroxyethyl)-9H-pyrido[3,4-b]indol-3-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1-2-acetyloxy-1-hydroxyethyl-9h-pyrido34-bindol-3-ylmethyl-acetate.jpg "2D Structure of [1-(2-acetyloxy-1-hydroxyethyl)-9H-pyrido[3,4-b]indol-3-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8706 | 87.06% |
| Caco-2 | - | 0.5459 | 54.59% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6548 | 65.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8992 | 89.92% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7584 | 75.84% |
| P-glycoprotein inhibitior | - | 0.5589 | 55.89% |
| P-glycoprotein substrate | - | 0.7592 | 75.92% |
| CYP3A4 substrate | + | 0.6072 | 60.72% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8237 | 82.37% |
| CYP3A4 inhibition | - | 0.7243 | 72.43% |
| CYP2C9 inhibition | - | 0.6661 | 66.61% |
| CYP2C19 inhibition | - | 0.8025 | 80.25% |
| CYP2D6 inhibition | - | 0.8090 | 80.90% |
| CYP1A2 inhibition | - | 0.6004 | 60.04% |
| CYP2C8 inhibition | + | 0.6052 | 60.52% |
| CYP inhibitory promiscuity | + | 0.5355 | 53.55% |
| UGT catelyzed | + | 0.5159 | 51.59% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6877 | 68.77% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.8979 | 89.79% |
| Skin irritation | - | 0.8102 | 81.02% |
| Skin corrosion | - | 0.9488 | 94.88% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5396 | 53.96% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9008 | 90.08% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6710 | 67.10% |
| Acute Oral Toxicity (c) | III | 0.6772 | 67.72% |
| Estrogen receptor binding | + | 0.7010 | 70.10% |
| Androgen receptor binding | + | 0.7593 | 75.93% |
| Thyroid receptor binding | + | 0.6425 | 64.25% |
| Glucocorticoid receptor binding | + | 0.7885 | 78.85% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6385 | 63.85% |
| Honey bee toxicity | - | 0.9113 | 91.13% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.6213 | 62.13% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.95% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.41% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.34% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.87% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.38% | 99.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.83% | 94.62% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 87.49% | 89.44% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.59% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.05% | 98.59% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.63% | 94.73% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.45% | 95.56% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.33% | 96.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.33% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.42% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.16% | 99.23% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.90% | 96.39% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.13% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.94% | 96.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.82% | 97.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.66% | 93.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.04% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85140198 |
| LOTUS | LTS0268414 |
| wikiData | Q104198328 |