Hyrtioerectine A
| Internal ID | 1ce6f63f-a1ef-459b-aeb3-6a87ffb83558 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | 2-[6-hydroxy-3-(6-hydroxy-1H-indol-3-yl)-9H-pyrido[3,4-b]indol-4-yl]-2-oxoacetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H13N3O5/c25-9-2-4-14-12(5-9)17-16(24-14)8-23-19(18(17)20(27)21(28)29)13-7-22-15-6-10(26)1-3-11(13)15/h1-8,22,24-26H,(H,28,29) |
| InChI Key | AYFYGTZIXVBNOU-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H13N3O5 |
| Molecular Weight | 387.30 g/mol |
| Exact Mass | 387.08552052 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.54 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| CHEMBL517192 |
| 2-[6-hydroxy-3-(6-hydroxy-1H-indol-3-yl)-9H-pyrido[3,4-b]indol-4-yl]-2-oxoacetic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9574 | 95.74% |
| Caco-2 | - | 0.7974 | 79.74% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7116 | 71.16% |
| OATP2B1 inhibitior | - | 0.5642 | 56.42% |
| OATP1B1 inhibitior | + | 0.8458 | 84.58% |
| OATP1B3 inhibitior | + | 0.8972 | 89.72% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7589 | 75.89% |
| P-glycoprotein inhibitior | - | 0.8153 | 81.53% |
| P-glycoprotein substrate | - | 0.5629 | 56.29% |
| CYP3A4 substrate | + | 0.5789 | 57.89% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8959 | 89.59% |
| CYP3A4 inhibition | - | 0.8229 | 82.29% |
| CYP2C9 inhibition | - | 0.6619 | 66.19% |
| CYP2C19 inhibition | - | 0.6859 | 68.59% |
| CYP2D6 inhibition | - | 0.7428 | 74.28% |
| CYP1A2 inhibition | + | 0.8964 | 89.64% |
| CYP2C8 inhibition | + | 0.6581 | 65.81% |
| CYP inhibitory promiscuity | - | 0.5410 | 54.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6457 | 64.57% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.6414 | 64.14% |
| Skin irritation | - | 0.8017 | 80.17% |
| Skin corrosion | - | 0.9608 | 96.08% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7788 | 77.88% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.9137 | 91.37% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6877 | 68.77% |
| Acute Oral Toxicity (c) | III | 0.5038 | 50.38% |
| Estrogen receptor binding | + | 0.8489 | 84.89% |
| Androgen receptor binding | + | 0.7510 | 75.10% |
| Thyroid receptor binding | + | 0.6044 | 60.44% |
| Glucocorticoid receptor binding | + | 0.8210 | 82.10% |
| Aromatase binding | + | 0.7959 | 79.59% |
| PPAR gamma | + | 0.8558 | 85.58% |
| Honey bee toxicity | - | 0.8802 | 88.02% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8185 | 81.85% |
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 | 97.75% | 93.24% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.02% | 91.49% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 93.77% | 97.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.65% | 94.62% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 93.42% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.29% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.98% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.46% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.53% | 89.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 89.27% | 89.44% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.72% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.36% | 99.15% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.27% | 98.59% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 85.00% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.66% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.30% | 99.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.49% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.55% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11589139 |
| LOTUS | LTS0065790 |
| wikiData | Q104921088 |