Arcyriaflavin C
| Internal ID | a375bb9e-6b9c-422d-b30d-07384f9e0fe2 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles |
| IUPAC Name | 6,20-dihydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H11N3O4/c24-7-1-3-9-11(5-7)21-17-13(9)15-16(20(27)23-19(15)26)14-10-4-2-8(25)6-12(10)22-18(14)17/h1-6,21-22,24-25H,(H,23,26,27) |
| InChI Key | COUUDSNRXUXNDW-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C20H11N3O4 |
| Molecular Weight | 357.30 g/mol |
| Exact Mass | 357.07495584 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.25 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| 73697-65-1 |
| CHEMBL95476 |
| 6,20-dihydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione |
| 12,13-Dihydro-2,10-dihydroxy-5H-Indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione |
| SCHEMBL22566980 |
| DTXSID30420510 |
| BDBM50240682 |
| FT-0701412 |
| 12,13-Dihydro-2,10-dihydroxy-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7-(6H)-dione |
| 2,10-dihydroxy-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7-dione |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9683 | 96.83% |
| Caco-2 | - | 0.7212 | 72.12% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5662 | 56.62% |
| OATP2B1 inhibitior | - | 0.7079 | 70.79% |
| OATP1B1 inhibitior | + | 0.8740 | 87.40% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.4508 | 45.08% |
| P-glycoprotein inhibitior | - | 0.8746 | 87.46% |
| P-glycoprotein substrate | - | 0.8474 | 84.74% |
| CYP3A4 substrate | - | 0.5350 | 53.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.7645 | 76.45% |
| CYP2C9 inhibition | - | 0.8807 | 88.07% |
| CYP2C19 inhibition | - | 0.9181 | 91.81% |
| CYP2D6 inhibition | - | 0.7261 | 72.61% |
| CYP1A2 inhibition | + | 0.7821 | 78.21% |
| CYP2C8 inhibition | - | 0.5800 | 58.00% |
| CYP inhibitory promiscuity | - | 0.8932 | 89.32% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8543 | 85.43% |
| Carcinogenicity (trinary) | Non-required | 0.5806 | 58.06% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.5338 | 53.38% |
| Skin irritation | - | 0.8655 | 86.55% |
| Skin corrosion | - | 0.9730 | 97.30% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6336 | 63.36% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.9340 | 93.40% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6429 | 64.29% |
| Acute Oral Toxicity (c) | III | 0.6334 | 63.34% |
| Estrogen receptor binding | + | 0.8012 | 80.12% |
| Androgen receptor binding | + | 0.9111 | 91.11% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7591 | 75.91% |
| Aromatase binding | + | 0.6273 | 62.73% |
| PPAR gamma | + | 0.8846 | 88.46% |
| Honey bee toxicity | - | 0.9282 | 92.82% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.3892 | 38.92% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.50% | 94.45% |
| CHEMBL5491 | P30291 | Serine/threonine-protein kinase WEE1 | 98.66% | 97.46% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.63% | 91.11% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 94.15% | 93.24% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.99% | 91.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.74% | 95.56% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 91.59% | 95.56% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 91.33% | 97.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.45% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.74% | 89.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 88.29% | 98.35% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.55% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.38% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.24% | 91.49% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.88% | 98.59% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.75% | 93.99% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 85.16% | 81.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.40% | 90.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.09% | 94.62% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.92% | 91.79% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.70% | 96.21% |
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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| PubChem | 5482346 |
| LOTUS | LTS0030183 |
| wikiData | Q77310216 |