2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1,6-diol
| Internal ID | 475f0bef-a87e-4d55-ac12-cbe4ec27775b |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1,6-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12N2O2/c14-6-1-2-9-8(5-6)7-3-4-12-11(15)10(7)13-9/h1-2,5,11-15H,3-4H2 |
| InChI Key | MXAUKXXHSHERRL-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H12N2O2 |
| Molecular Weight | 204.22 g/mol |
| Exact Mass | 204.089877630 g/mol |
| Topological Polar Surface Area (TPSA) | 68.30 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.01 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1,6-diol](https://plantaedb.com/storage/docs/compounds/2023/11/2349-tetrahydro-1h-pyrido34-bindole-16-diol.jpg "2D Structure of 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1,6-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.6124 | 61.24% |
| Blood Brain Barrier | + | 0.8129 | 81.29% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6990 | 69.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8857 | 88.57% |
| OATP1B3 inhibitior | + | 0.9507 | 95.07% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.8998 | 89.98% |
| P-glycoprotein inhibitior | - | 0.9800 | 98.00% |
| P-glycoprotein substrate | - | 0.6316 | 63.16% |
| CYP3A4 substrate | - | 0.5426 | 54.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6648 | 66.48% |
| CYP3A4 inhibition | - | 0.9501 | 95.01% |
| CYP2C9 inhibition | - | 0.8197 | 81.97% |
| CYP2C19 inhibition | - | 0.7222 | 72.22% |
| CYP2D6 inhibition | - | 0.5997 | 59.97% |
| CYP1A2 inhibition | + | 0.6451 | 64.51% |
| CYP2C8 inhibition | - | 0.5937 | 59.37% |
| CYP inhibitory promiscuity | - | 0.7668 | 76.68% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7303 | 73.03% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.6183 | 61.83% |
| Skin irritation | - | 0.7840 | 78.40% |
| Skin corrosion | - | 0.9416 | 94.16% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5337 | 53.37% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8497 | 84.97% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7507 | 75.07% |
| Acute Oral Toxicity (c) | III | 0.5234 | 52.34% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.6420 | 64.20% |
| Thyroid receptor binding | + | 0.6636 | 66.36% |
| Glucocorticoid receptor binding | - | 0.5159 | 51.59% |
| Aromatase binding | - | 0.7071 | 70.71% |
| PPAR gamma | + | 0.7396 | 73.96% |
| Honey bee toxicity | - | 0.9051 | 90.51% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.9402 | 94.02% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.04% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.20% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.04% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.12% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.27% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.74% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.99% | 96.09% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.42% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.55% | 93.99% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 85.08% | 98.35% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.12% | 95.89% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.05% | 91.71% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 83.63% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.77% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.36% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.41% | 85.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.73% | 93.40% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.44% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.35% | 89.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.18% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10954671 |
| LOTUS | LTS0110708 |
| wikiData | Q105173950 |