(4S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-4-carboxylic acid
| Internal ID | 3e615e7d-a689-41c2-a8ac-7fc3f32a3b53 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | (4S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-4-carboxylic acid |
| SMILES (Canonical) | C1C(C2=C(CN1)NC3=CC=CC=C32)C(=O)O |
| SMILES (Isomeric) | C1[C@H](C2=C(CN1)NC3=CC=CC=C32)C(=O)O |
| InChI | InChI=1S/C12H12N2O2/c15-12(16)8-5-13-6-10-11(8)7-3-1-2-4-9(7)14-10/h1-4,8,13-14H,5-6H2,(H,15,16)/t8-/m1/s1 |
| InChI Key | YRQLKHIYTFTZSB-MRVPVSSYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H12N2O2 |
| Molecular Weight | 216.24 g/mol |
| Exact Mass | 216.089877630 g/mol |
| Topological Polar Surface Area (TPSA) | 65.10 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (4S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/07/4s-2349-tetrahydro-1h-pyrido34-bindole-4-carboxylic-acid.jpg "2D Structure of (4S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-4-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9816 | 98.16% |
| Caco-2 | + | 0.5360 | 53.60% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5194 | 51.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9542 | 95.42% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7146 | 71.46% |
| P-glycoprotein inhibitior | - | 0.9726 | 97.26% |
| P-glycoprotein substrate | - | 0.9078 | 90.78% |
| CYP3A4 substrate | - | 0.5372 | 53.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7112 | 71.12% |
| CYP3A4 inhibition | - | 0.9552 | 95.52% |
| CYP2C9 inhibition | - | 0.9310 | 93.10% |
| CYP2C19 inhibition | - | 0.9238 | 92.38% |
| CYP2D6 inhibition | - | 0.6811 | 68.11% |
| CYP1A2 inhibition | - | 0.7873 | 78.73% |
| CYP2C8 inhibition | - | 0.8384 | 83.84% |
| CYP inhibitory promiscuity | - | 0.9707 | 97.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7724 | 77.24% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.5335 | 53.35% |
| Skin irritation | - | 0.7488 | 74.88% |
| Skin corrosion | - | 0.9484 | 94.84% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6518 | 65.18% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6144 | 61.44% |
| skin sensitisation | - | 0.8668 | 86.68% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8675 | 86.75% |
| Acute Oral Toxicity (c) | III | 0.5618 | 56.18% |
| Estrogen receptor binding | - | 0.7488 | 74.88% |
| Androgen receptor binding | + | 0.6004 | 60.04% |
| Thyroid receptor binding | + | 0.5220 | 52.20% |
| Glucocorticoid receptor binding | + | 0.5990 | 59.90% |
| Aromatase binding | - | 0.5310 | 53.10% |
| PPAR gamma | + | 0.8212 | 82.12% |
| Honey bee toxicity | - | 0.9237 | 92.37% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.6874 | 68.74% |
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 | 98.38% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.52% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.84% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 93.33% | 94.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.17% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.83% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.81% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.66% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.92% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.29% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.67% | 98.95% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.22% | 88.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.42% | 91.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.37% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.51% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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