14-Methyleudistomin C
| Internal ID | 9fab9695-bcfe-41b9-8af2-3a0dbefafd6b |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 5-bromo-1-[(1S)-1-(dimethylamino)-2-methylsulfanylethyl]-9H-pyrido[3,4-b]indol-6-ol |
| SMILES (Canonical) | CN(C)C(CSC)C1=NC=CC2=C1NC3=C2C(=C(C=C3)O)Br |
| SMILES (Isomeric) | CN(C)[C@H](CSC)C1=NC=CC2=C1NC3=C2C(=C(C=C3)O)Br |
| InChI | InChI=1S/C16H18BrN3OS/c1-20(2)11(8-22-3)16-15-9(6-7-18-16)13-10(19-15)4-5-12(21)14(13)17/h4-7,11,19,21H,8H2,1-3H3/t11-/m1/s1 |
| InChI Key | UXXSAQIRPRDAQT-LLVKDONJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H18BrN3OS |
| Molecular Weight | 380.30 g/mol |
| Exact Mass | 379.03540 g/mol |
| Topological Polar Surface Area (TPSA) | 77.40 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.15 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 14-Methyleudistomidin C |
| CHEMBL504090 |
| NSC722493 |
| NSC-722493 |
| 5-bromo-1-[(1S)-1-(dimethylamino)-2-methylsulfanylethyl]-9H-pyrido[3,4-b]indol-6-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | - | 0.7148 | 71.48% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4986 | 49.86% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9062 | 90.62% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8197 | 81.97% |
| P-glycoprotein inhibitior | - | 0.8348 | 83.48% |
| P-glycoprotein substrate | - | 0.5151 | 51.51% |
| CYP3A4 substrate | + | 0.5531 | 55.31% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | + | 0.4083 | 40.83% |
| CYP3A4 inhibition | + | 0.5907 | 59.07% |
| CYP2C9 inhibition | - | 0.6469 | 64.69% |
| CYP2C19 inhibition | - | 0.6155 | 61.55% |
| CYP2D6 inhibition | - | 0.5107 | 51.07% |
| CYP1A2 inhibition | + | 0.7946 | 79.46% |
| CYP2C8 inhibition | + | 0.5739 | 57.39% |
| CYP inhibitory promiscuity | + | 0.8638 | 86.38% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8810 | 88.10% |
| Carcinogenicity (trinary) | Non-required | 0.6273 | 62.73% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9400 | 94.00% |
| Skin irritation | - | 0.7721 | 77.21% |
| Skin corrosion | - | 0.9103 | 91.03% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5827 | 58.27% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | - | 0.8437 | 84.37% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8163 | 81.63% |
| Acute Oral Toxicity (c) | III | 0.5065 | 50.65% |
| Estrogen receptor binding | + | 0.7571 | 75.71% |
| Androgen receptor binding | + | 0.8220 | 82.20% |
| Thyroid receptor binding | + | 0.8196 | 81.96% |
| Glucocorticoid receptor binding | + | 0.8260 | 82.60% |
| Aromatase binding | + | 0.8082 | 80.82% |
| PPAR gamma | + | 0.7058 | 70.58% |
| Honey bee toxicity | - | 0.8854 | 88.54% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9463 | 94.63% |
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 | 97.72% | 91.11% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 95.80% | 93.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.33% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.30% | 91.49% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.05% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.42% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.97% | 94.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 89.62% | 97.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.38% | 95.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.21% | 88.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.16% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.03% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.34% | 89.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.66% | 93.10% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.40% | 89.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.03% | 93.99% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.51% | 99.15% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.05% | 85.30% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.82% | 91.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.32% | 98.59% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.01% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.35% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.53% | 98.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.43% | 96.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.09% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10045316 |
| LOTUS | LTS0236382 |
| wikiData | Q105281165 |