Marinacarboline D
| Internal ID | 49271fdf-8845-4ec8-9ede-05297bc50ead |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 1-acetyl-N-[2-(1H-indol-3-yl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide |
| SMILES (Canonical) | CC(=O)C1=C2C(=CC(=N1)C(=O)NCCC3=CNC4=CC=CC=C43)C5=CC=CC=C5N2 |
| SMILES (Isomeric) | CC(=O)C1=C2C(=CC(=N1)C(=O)NCCC3=CNC4=CC=CC=C43)C5=CC=CC=C5N2 |
| InChI | InChI=1S/C24H20N4O2/c1-14(29)22-23-18(17-7-3-5-9-20(17)27-23)12-21(28-22)24(30)25-11-10-15-13-26-19-8-4-2-6-16(15)19/h2-9,12-13,26-27H,10-11H2,1H3,(H,25,30) |
| InChI Key | PCOBOAPRWGQQGA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H20N4O2 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.15862589 g/mol |
| Topological Polar Surface Area (TPSA) | 90.60 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.37 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| 1-acetyl-N-[2-(1H-indol-3-yl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide |
| 1-acetyl-N-(2-(1H-indol-3-yl)ethyl)-9H-pyrido(3,4-b)indole-3-carboxamide |
| RefChem:155823 |
| CHEBI:69595 |
| CHEMBL1928403 |
| BDBM50632349 |
| Q27137937 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | - | 0.8343 | 83.43% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7951 | 79.51% |
| OATP2B1 inhibitior | - | 0.7097 | 70.97% |
| OATP1B1 inhibitior | + | 0.9038 | 90.38% |
| OATP1B3 inhibitior | + | 0.9499 | 94.99% |
| MATE1 inhibitior | - | 0.8209 | 82.09% |
| OCT2 inhibitior | + | 0.5101 | 51.01% |
| BSEP inhibitior | + | 0.9906 | 99.06% |
| P-glycoprotein inhibitior | + | 0.7750 | 77.50% |
| P-glycoprotein substrate | + | 0.7046 | 70.46% |
| CYP3A4 substrate | + | 0.6203 | 62.03% |
| CYP2C9 substrate | + | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8640 | 86.40% |
| CYP3A4 inhibition | + | 0.6980 | 69.80% |
| CYP2C9 inhibition | + | 0.6232 | 62.32% |
| CYP2C19 inhibition | + | 0.5532 | 55.32% |
| CYP2D6 inhibition | - | 0.7257 | 72.57% |
| CYP1A2 inhibition | + | 0.9440 | 94.40% |
| CYP2C8 inhibition | + | 0.4571 | 45.71% |
| CYP inhibitory promiscuity | + | 0.8735 | 87.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7090 | 70.90% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9845 | 98.45% |
| Skin irritation | - | 0.8197 | 81.97% |
| Skin corrosion | - | 0.9495 | 94.95% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8575 | 85.75% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.9197 | 91.97% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8642 | 86.42% |
| Acute Oral Toxicity (c) | III | 0.6335 | 63.35% |
| Estrogen receptor binding | + | 0.8176 | 81.76% |
| Androgen receptor binding | + | 0.6419 | 64.19% |
| Thyroid receptor binding | + | 0.5679 | 56.79% |
| Glucocorticoid receptor binding | + | 0.7910 | 79.10% |
| Aromatase binding | + | 0.6353 | 63.53% |
| PPAR gamma | + | 0.8134 | 81.34% |
| Honey bee toxicity | - | 0.8846 | 88.46% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.9454 | 94.54% |
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 | 98.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.39% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.23% | 98.59% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.40% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.97% | 94.73% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 91.14% | 96.39% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.35% | 97.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.36% | 88.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.77% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.74% | 99.23% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 86.68% | 80.96% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.35% | 98.75% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 86.24% | 89.44% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.95% | 94.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 85.27% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.42% | 99.17% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 82.16% | 89.49% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.86% | 87.67% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.79% | 92.62% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.79% | 85.30% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.77% | 83.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.72% | 90.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.63% | 87.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.52% | 95.56% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.39% | 97.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 56599001 |
| LOTUS | LTS0200048 |
| wikiData | Q27137937 |