arcyroxocin B
| Internal ID | b970eceb-36a7-4d48-b471-c042a4115c53 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Hydroxyindoles |
| IUPAC Name | 3,11-dihydroxy-16-oxa-4,14,22-triazahexacyclo[15.6.1.02,6.07,15.08,13.021,24]tetracosa-1(23),2,6,8(13),9,11,14,17,19,21(24)-decaen-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H11N3O4/c24-8-4-5-9-12(6-8)22-20-16(9)17-15(18(25)23-19(17)26)10-7-21-11-2-1-3-13(27-20)14(10)11/h1-7,21,24-25H,(H,23,26) |
| InChI Key | GFRYOSZUQBGLNQ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H11N3O4 |
| Molecular Weight | 357.30 g/mol |
| Exact Mass | 357.07495584 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 3.77 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| CHEMBL498290 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | - | 0.6647 | 66.47% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Plasma membrane | 0.4705 | 47.05% |
| OATP2B1 inhibitior | - | 0.6917 | 69.17% |
| OATP1B1 inhibitior | + | 0.8350 | 83.50% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5883 | 58.83% |
| P-glycoprotein inhibitior | - | 0.7636 | 76.36% |
| P-glycoprotein substrate | - | 0.5145 | 51.45% |
| CYP3A4 substrate | + | 0.5966 | 59.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.7391 | 73.91% |
| CYP2C9 inhibition | - | 0.8422 | 84.22% |
| CYP2C19 inhibition | - | 0.8717 | 87.17% |
| CYP2D6 inhibition | - | 0.7441 | 74.41% |
| CYP1A2 inhibition | + | 0.8321 | 83.21% |
| CYP2C8 inhibition | + | 0.7246 | 72.46% |
| CYP inhibitory promiscuity | - | 0.8057 | 80.57% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4956 | 49.56% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.7686 | 76.86% |
| Skin irritation | - | 0.8446 | 84.46% |
| Skin corrosion | - | 0.9803 | 98.03% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8025 | 80.25% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8885 | 88.85% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7405 | 74.05% |
| Acute Oral Toxicity (c) | III | 0.5673 | 56.73% |
| Estrogen receptor binding | + | 0.8135 | 81.35% |
| Androgen receptor binding | + | 0.8435 | 84.35% |
| Thyroid receptor binding | + | 0.6027 | 60.27% |
| Glucocorticoid receptor binding | + | 0.8753 | 87.53% |
| Aromatase binding | + | 0.7934 | 79.34% |
| PPAR gamma | + | 0.9187 | 91.87% |
| Honey bee toxicity | - | 0.8963 | 89.63% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.3887 | 38.87% |
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 | 98.33% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.59% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.60% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.23% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.15% | 91.49% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 94.36% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.07% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.25% | 95.56% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 93.23% | 93.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.39% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.05% | 89.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.84% | 88.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.59% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.37% | 86.33% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.55% | 97.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 88.15% | 96.39% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.73% | 83.10% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.73% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.03% | 90.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.34% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.53% | 93.99% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.33% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.81% | 94.73% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 84.06% | 91.38% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.29% | 98.59% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 83.09% | 81.14% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.60% | 92.67% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.51% | 96.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.63% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 135465363 |
| LOTUS | LTS0236731 |
| wikiData | Q77519556 |