Hyrtiocarbolin
| Internal ID | a8d9dfae-4577-4719-bdc4-2937e41d0ed0 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 6-hydroxy-1-(1H-imidazole-5-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid |
| SMILES (Canonical) | C1=CC2=C(C=C1O)C3=CC(=NC(=C3N2)C(=O)C4=CN=CN4)C(=O)O |
| SMILES (Isomeric) | C1=CC2=C(C=C1O)C3=CC(=NC(=C3N2)C(=O)C4=CN=CN4)C(=O)O |
| InChI | InChI=1S/C16H10N4O4/c21-7-1-2-10-8(3-7)9-4-11(16(23)24)20-14(13(9)19-10)15(22)12-5-17-6-18-12/h1-6,19,21H,(H,17,18)(H,23,24) |
| InChI Key | LOTMSHGHGRCVGP-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H10N4O4 |
| Molecular Weight | 322.27 g/mol |
| Exact Mass | 322.07020481 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| CHEMBL1076872 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | - | 0.8363 | 83.63% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6916 | 69.16% |
| OATP2B1 inhibitior | - | 0.7004 | 70.04% |
| OATP1B1 inhibitior | + | 0.8411 | 84.11% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7425 | 74.25% |
| P-glycoprotein inhibitior | - | 0.8841 | 88.41% |
| P-glycoprotein substrate | - | 0.6765 | 67.65% |
| CYP3A4 substrate | - | 0.5183 | 51.83% |
| CYP2C9 substrate | - | 0.7818 | 78.18% |
| CYP2D6 substrate | - | 0.8969 | 89.69% |
| CYP3A4 inhibition | - | 0.9220 | 92.20% |
| CYP2C9 inhibition | - | 0.7746 | 77.46% |
| CYP2C19 inhibition | - | 0.8245 | 82.45% |
| CYP2D6 inhibition | - | 0.7707 | 77.07% |
| CYP1A2 inhibition | + | 0.5820 | 58.20% |
| CYP2C8 inhibition | + | 0.7396 | 73.96% |
| CYP inhibitory promiscuity | - | 0.9132 | 91.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9454 | 94.54% |
| Carcinogenicity (trinary) | Non-required | 0.6511 | 65.11% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.6054 | 60.54% |
| Skin irritation | - | 0.8395 | 83.95% |
| Skin corrosion | - | 0.9747 | 97.47% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9158 | 91.58% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9394 | 93.94% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7713 | 77.13% |
| Acute Oral Toxicity (c) | III | 0.6689 | 66.89% |
| Estrogen receptor binding | + | 0.7107 | 71.07% |
| Androgen receptor binding | + | 0.7326 | 73.26% |
| Thyroid receptor binding | - | 0.5178 | 51.78% |
| Glucocorticoid receptor binding | + | 0.7104 | 71.04% |
| Aromatase binding | + | 0.7634 | 76.34% |
| PPAR gamma | + | 0.7959 | 79.59% |
| Honey bee toxicity | - | 0.8677 | 86.77% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.4104 | 41.04% |
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 |
|---|---|---|---|---|
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 95.72% | 93.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.59% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.59% | 94.45% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 92.20% | 95.71% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 91.99% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.40% | 91.49% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.58% | 91.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.01% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.95% | 98.75% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 89.88% | 89.44% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.76% | 97.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.18% | 99.15% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.16% | 94.62% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.94% | 92.29% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.79% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.68% | 99.17% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 84.94% | 97.88% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.42% | 96.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.60% | 83.57% |
| CHEMBL4070 | P19784 | Casein kinase II alpha (prime) | 83.51% | 91.67% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.88% | 98.59% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.86% | 85.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.13% | 95.56% |
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 | 46184324 |
| LOTUS | LTS0012029 |
| wikiData | Q105154920 |