Biatriosporin K
| Internal ID | 56e23c87-7bc8-4080-a461-9246d296ce84 |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones |
| IUPAC Name | (1R,3S)-9-hydroxy-1,7-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H16O6/c1-7-4-9-13(16(21-3)22-7)15(19)12-10(14(9)18)5-8(20-2)6-11(12)17/h5-7,16-17H,4H2,1-3H3/t7-,16+/m0/s1 |
| InChI Key | HUHCXYTVBDPRJF-HYORBCNSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H16O6 |
| Molecular Weight | 304.29 g/mol |
| Exact Mass | 304.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| (1R,3S)-9-hydroxy-1,7-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione |
| (1R,3S)-9-hydroxy-1,7-dimethoxy-3-methyl-3,4-dihydro-1H-benzo(g)isochromene-5,10-dione |
| RefChem:119630 |
| CHEMBL3894151 |
| CHEBI:205660 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | + | 0.7190 | 71.90% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7200 | 72.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9169 | 91.69% |
| OATP1B3 inhibitior | + | 0.9565 | 95.65% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8132 | 81.32% |
| P-glycoprotein inhibitior | - | 0.7705 | 77.05% |
| P-glycoprotein substrate | - | 0.8998 | 89.98% |
| CYP3A4 substrate | + | 0.5413 | 54.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8357 | 83.57% |
| CYP3A4 inhibition | - | 0.7105 | 71.05% |
| CYP2C9 inhibition | - | 0.7539 | 75.39% |
| CYP2C19 inhibition | - | 0.6058 | 60.58% |
| CYP2D6 inhibition | - | 0.8390 | 83.90% |
| CYP1A2 inhibition | - | 0.5347 | 53.47% |
| CYP2C8 inhibition | - | 0.8403 | 84.03% |
| CYP inhibitory promiscuity | - | 0.6772 | 67.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9431 | 94.31% |
| Carcinogenicity (trinary) | Non-required | 0.4906 | 49.06% |
| Eye corrosion | - | 0.9785 | 97.85% |
| Eye irritation | + | 0.7572 | 75.72% |
| Skin irritation | - | 0.7333 | 73.33% |
| Skin corrosion | - | 0.9721 | 97.21% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7070 | 70.70% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5209 | 52.09% |
| skin sensitisation | - | 0.7835 | 78.35% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6134 | 61.34% |
| Acute Oral Toxicity (c) | II | 0.4280 | 42.80% |
| Estrogen receptor binding | + | 0.8353 | 83.53% |
| Androgen receptor binding | + | 0.6323 | 63.23% |
| Thyroid receptor binding | + | 0.5977 | 59.77% |
| Glucocorticoid receptor binding | + | 0.7387 | 73.87% |
| Aromatase binding | + | 0.5453 | 54.53% |
| PPAR gamma | + | 0.6893 | 68.93% |
| Honey bee toxicity | - | 0.8630 | 86.30% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9608 | 96.08% |
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 | 98.32% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.00% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.27% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.18% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.76% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.96% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.55% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.37% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.08% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.10% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.76% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.60% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.68% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.46% | 93.40% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 85.20% | 95.53% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.90% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.80% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.57% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.13% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.72% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.66% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.55% | 95.89% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.70% | 96.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.70% | 92.68% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.42% | 91.19% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 80.08% | 82.67% |
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 | 132523656 |
| LOTUS | LTS0272356 |
| wikiData | Q105033772 |