Brocazine F
| Internal ID | 619b2474-085e-4f9e-849d-6c8e346410ae |
| Taxonomy | Organoheterocyclic compounds > Diazinanes > Piperazines > Thiodioxopiperazines > Epipolythiodioxopiperazines |
| IUPAC Name | (1R,4S,5S,9S,11R,14S,15S,18S,19S)-5,15,18-trihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosa-6,16-diene-2,8,12-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H18N2O6S2/c21-9-1-3-11(23)13-7(9)5-17-15(25)20-14-8(10(22)2-4-12(14)24)6-18(20,28-27-17)16(26)19(13)17/h1-4,7-9,11-14,21,23-24H,5-6H2/t7-,8-,9+,11+,12+,13+,14+,17-,18-/m1/s1 |
| InChI Key | XSWISPGHSBMOGN-UEEIMCCISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H18N2O6S2 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.06062865 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | -1.80 |
| Atomic LogP (AlogP) | -0.99 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| CHEMBL3327048 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8467 | 84.67% |
| Caco-2 | - | 0.7389 | 73.89% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7177 | 71.77% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.9267 | 92.67% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9316 | 93.16% |
| BSEP inhibitior | - | 0.9073 | 90.73% |
| P-glycoprotein inhibitior | - | 0.7287 | 72.87% |
| P-glycoprotein substrate | - | 0.7580 | 75.80% |
| CYP3A4 substrate | + | 0.5666 | 56.66% |
| CYP2C9 substrate | - | 0.8018 | 80.18% |
| CYP2D6 substrate | - | 0.8606 | 86.06% |
| CYP3A4 inhibition | - | 0.5479 | 54.79% |
| CYP2C9 inhibition | - | 0.6397 | 63.97% |
| CYP2C19 inhibition | - | 0.7009 | 70.09% |
| CYP2D6 inhibition | - | 0.8615 | 86.15% |
| CYP1A2 inhibition | - | 0.7521 | 75.21% |
| CYP2C8 inhibition | - | 0.9263 | 92.63% |
| CYP inhibitory promiscuity | - | 0.7805 | 78.05% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6109 | 61.09% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.9503 | 95.03% |
| Skin irritation | - | 0.7452 | 74.52% |
| Skin corrosion | - | 0.9239 | 92.39% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6946 | 69.46% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6336 | 63.36% |
| skin sensitisation | - | 0.8465 | 84.65% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6466 | 64.66% |
| Acute Oral Toxicity (c) | III | 0.5354 | 53.54% |
| Estrogen receptor binding | + | 0.6629 | 66.29% |
| Androgen receptor binding | + | 0.6920 | 69.20% |
| Thyroid receptor binding | - | 0.5874 | 58.74% |
| Glucocorticoid receptor binding | + | 0.6714 | 67.14% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5929 | 59.29% |
| Honey bee toxicity | - | 0.7797 | 77.97% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7203 | 72.03% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.54% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.34% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.73% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.21% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.00% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.56% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.44% | 90.00% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 82.93% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.01% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.45% | 97.09% |
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 | 118712036 |
| LOTUS | LTS0213453 |
| wikiData | Q105341314 |