dimethyl(2,3,4,9-tetrahydro-1H-beta-carboline-1-ylmethyl)amine
| Internal ID | 25ae60c6-3e8e-4d21-84eb-ee7c02f8323b |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | N,N-dimethyl-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methanamine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H19N3/c1-17(2)9-13-14-11(7-8-15-13)10-5-3-4-6-12(10)16-14/h3-6,13,15-16H,7-9H2,1-2H3 |
| InChI Key | DKGUOPNSLCYLQW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H19N3 |
| Molecular Weight | 229.32 g/mol |
| Exact Mass | 229.157897619 g/mol |
| Topological Polar Surface Area (TPSA) | 31.10 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.92 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL474666 |
| SCHEMBL2271935 |
| DKGUOPNSLCYLQW-UHFFFAOYSA-N |
| dimethyl(2,3,4,9-tetrahydro-1H-beta-carboline-1-ylmethyl)amine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9801 | 98.01% |
| Caco-2 | + | 0.9300 | 93.00% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.3935 | 39.35% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8331 | 83.31% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.8698 | 86.98% |
| P-glycoprotein inhibitior | - | 0.9318 | 93.18% |
| P-glycoprotein substrate | - | 0.6248 | 62.48% |
| CYP3A4 substrate | + | 0.6262 | 62.62% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.7626 | 76.26% |
| CYP3A4 inhibition | - | 0.7978 | 79.78% |
| CYP2C9 inhibition | - | 0.7535 | 75.35% |
| CYP2C19 inhibition | - | 0.8247 | 82.47% |
| CYP2D6 inhibition | + | 0.7276 | 72.76% |
| CYP1A2 inhibition | - | 0.6218 | 62.18% |
| CYP2C8 inhibition | - | 0.8294 | 82.94% |
| CYP inhibitory promiscuity | - | 0.8729 | 87.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7612 | 76.12% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9674 | 96.74% |
| Skin irritation | - | 0.7096 | 70.96% |
| Skin corrosion | - | 0.8839 | 88.39% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8551 | 85.51% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8778 | 87.78% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8576 | 85.76% |
| Acute Oral Toxicity (c) | III | 0.6724 | 67.24% |
| Estrogen receptor binding | - | 0.7365 | 73.65% |
| Androgen receptor binding | + | 0.5695 | 56.95% |
| Thyroid receptor binding | + | 0.5441 | 54.41% |
| Glucocorticoid receptor binding | - | 0.8698 | 86.98% |
| Aromatase binding | - | 0.6869 | 68.69% |
| PPAR gamma | - | 0.6121 | 61.21% |
| Honey bee toxicity | - | 0.8974 | 89.74% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7432 | 74.32% |
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 | 96.06% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.02% | 91.11% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 94.69% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.42% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.65% | 93.99% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.63% | 88.56% |
| CHEMBL228 | P31645 | Serotonin transporter | 91.60% | 95.51% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.52% | 95.56% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 91.51% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.73% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.75% | 90.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.75% | 98.59% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.81% | 97.79% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.12% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.49% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 80.29% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10014060 |
| LOTUS | LTS0142310 |
| wikiData | Q104983206 |