Marinacarboline B
| Internal ID | 74d2f833-5cb6-40e1-9ea5-51a019d56fa3 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 1-acetyl-N-[2-(4-hydroxyphenyl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H19N3O3/c1-13(26)20-21-17(16-4-2-3-5-18(16)24-21)12-19(25-20)22(28)23-11-10-14-6-8-15(27)9-7-14/h2-9,12,24,27H,10-11H2,1H3,(H,23,28) |
| InChI Key | XHHABJFVNYNXCX-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C22H19N3O3 |
| Molecular Weight | 373.40 g/mol |
| Exact Mass | 373.14264148 g/mol |
| Topological Polar Surface Area (TPSA) | 95.10 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.60 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| CHEBI:69593 |
| CHEMBL1928401 |
| 4'-O-Desmethyl Marinacarboline A |
| Q27137935 |
| 1-acetyl-N-[2-(4-hydroxyphenyl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | - | 0.7776 | 77.76% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8765 | 87.65% |
| OATP2B1 inhibitior | - | 0.8516 | 85.16% |
| OATP1B1 inhibitior | + | 0.8390 | 83.90% |
| OATP1B3 inhibitior | + | 0.9495 | 94.95% |
| MATE1 inhibitior | - | 0.9009 | 90.09% |
| OCT2 inhibitior | - | 0.6399 | 63.99% |
| BSEP inhibitior | + | 0.9834 | 98.34% |
| P-glycoprotein inhibitior | + | 0.7587 | 75.87% |
| P-glycoprotein substrate | + | 0.8123 | 81.23% |
| CYP3A4 substrate | + | 0.6397 | 63.97% |
| CYP2C9 substrate | + | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8583 | 85.83% |
| CYP3A4 inhibition | - | 0.5961 | 59.61% |
| CYP2C9 inhibition | - | 0.5393 | 53.93% |
| CYP2C19 inhibition | - | 0.7713 | 77.13% |
| CYP2D6 inhibition | - | 0.6986 | 69.86% |
| CYP1A2 inhibition | + | 0.6507 | 65.07% |
| CYP2C8 inhibition | + | 0.7830 | 78.30% |
| CYP inhibitory promiscuity | + | 0.5337 | 53.37% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6510 | 65.10% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9545 | 95.45% |
| Skin irritation | - | 0.8396 | 83.96% |
| Skin corrosion | - | 0.9585 | 95.85% |
| Ames mutagenesis | + | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7380 | 73.80% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6156 | 61.56% |
| skin sensitisation | - | 0.9091 | 90.91% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8682 | 86.82% |
| Acute Oral Toxicity (c) | III | 0.6839 | 68.39% |
| Estrogen receptor binding | + | 0.8701 | 87.01% |
| Androgen receptor binding | + | 0.8947 | 89.47% |
| Thyroid receptor binding | + | 0.5928 | 59.28% |
| Glucocorticoid receptor binding | + | 0.8240 | 82.40% |
| Aromatase binding | + | 0.7231 | 72.31% |
| PPAR gamma | + | 0.7849 | 78.49% |
| Honey bee toxicity | - | 0.8319 | 83.19% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.9187 | 91.87% |
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 | 97.26% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.04% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.47% | 96.09% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 94.19% | 97.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.94% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.97% | 98.59% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.01% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.75% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.61% | 94.73% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 87.72% | 89.44% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.41% | 96.39% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.46% | 94.00% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 85.44% | 95.72% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.15% | 92.29% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.57% | 93.10% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.49% | 97.00% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 82.66% | 93.53% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.28% | 92.67% |
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 | 56599000 |
| LOTUS | LTS0173860 |
| wikiData | Q27137935 |