Carboline metabolite (C26H26N2O8)
| Internal ID | 9639d77a-eae0-4522-9a65-d57f1dd67d14 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | 19-ethenyl-25,26-dihydroxy-24-(hydroxymethyl)-21,23,28,29-tetraoxa-4,14-diazaheptacyclo[18.8.1.02,18.04,16.07,15.08,13.022,27]nonacosa-2(18),7(15),8,10,12,16-hexaen-3-one |
| SMILES (Canonical) | C=CC1C2OC3C(C(C(C(O3)CO)O)O)OC(O2)C4=C1C=C5C6=C(CCN5C4=O)C7=CC=CC=C7N6 |
| SMILES (Isomeric) | C=CC1C2OC3C(C(C(C(O3)CO)O)O)OC(O2)C4=C1C=C5C6=C(CCN5C4=O)C7=CC=CC=C7N6 |
| InChI | InChI=1S/C26H26N2O8/c1-2-11-14-9-16-19-13(12-5-3-4-6-15(12)27-19)7-8-28(16)23(32)18(14)25-34-22-21(31)20(30)17(10-29)33-26(22)36-24(11)35-25/h2-6,9,11,17,20-22,24-27,29-31H,1,7-8,10H2 |
| InChI Key | QBVLOMJKKLVAPJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H26N2O8 |
| Molecular Weight | 494.50 g/mol |
| Exact Mass | 494.16891579 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.03 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6349 | 63.49% |
| Caco-2 | - | 0.8570 | 85.70% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Nucleus | 0.4811 | 48.11% |
| OATP2B1 inhibitior | - | 0.8504 | 85.04% |
| OATP1B1 inhibitior | + | 0.8073 | 80.73% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8298 | 82.98% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.5446 | 54.46% |
| CYP3A4 substrate | + | 0.6802 | 68.02% |
| CYP2C9 substrate | - | 0.7987 | 79.87% |
| CYP2D6 substrate | - | 0.8475 | 84.75% |
| CYP3A4 inhibition | - | 0.7471 | 74.71% |
| CYP2C9 inhibition | - | 0.8263 | 82.63% |
| CYP2C19 inhibition | - | 0.8772 | 87.72% |
| CYP2D6 inhibition | - | 0.8057 | 80.57% |
| CYP1A2 inhibition | - | 0.7469 | 74.69% |
| CYP2C8 inhibition | + | 0.6143 | 61.43% |
| CYP inhibitory promiscuity | - | 0.7076 | 70.76% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6132 | 61.32% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9622 | 96.22% |
| Skin irritation | - | 0.7781 | 77.81% |
| Skin corrosion | - | 0.9374 | 93.74% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4490 | 44.90% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8658 | 86.58% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8329 | 83.29% |
| Acute Oral Toxicity (c) | III | 0.5460 | 54.60% |
| Estrogen receptor binding | + | 0.8423 | 84.23% |
| Androgen receptor binding | + | 0.7164 | 71.64% |
| Thyroid receptor binding | + | 0.5658 | 56.58% |
| Glucocorticoid receptor binding | + | 0.5589 | 55.89% |
| Aromatase binding | + | 0.5509 | 55.09% |
| PPAR gamma | + | 0.7501 | 75.01% |
| Honey bee toxicity | - | 0.7337 | 73.37% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.3858 | 38.58% |
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 | 99.20% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.91% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.53% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.76% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.64% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.45% | 93.40% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.78% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.75% | 94.45% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.11% | 88.56% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 87.69% | 98.46% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.02% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.76% | 90.08% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 84.54% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.23% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.11% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.09% | 85.14% |
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 | 139292021 |
| LOTUS | LTS0035610 |
| wikiData | Q105218039 |