Nigrosporin B
| Internal ID | a05d5826-337f-4107-a8e4-cd64600c00bd |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | (6R,7S)-6,7,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H16O6/c1-16(21)6-7-3-9-13(15(20)8(7)4-12(16)18)10(17)5-11(22-2)14(9)19/h3,5,12,18,20-21H,4,6H2,1-2H3/t12-,16+/m1/s1 |
| InChI Key | QNFWEYHUDXOXHJ-WBMJQRKESA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C16H16O6 |
| Molecular Weight | 304.29 g/mol |
| Exact Mass | 304.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.51 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| DTXSID201045433 |
| 200716-12-7 |
| RefChem:927761 |
| DTXCID501527367 |
| (6R,7S)-6,7,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione |
| (6S,7R)-6,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione |
| CHEMBL1224809 |
| SCHEMBL29603755 |
| Q15425777 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.5311 | 53.11% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7135 | 71.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8976 | 89.76% |
| OATP1B3 inhibitior | + | 0.9565 | 95.65% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7096 | 70.96% |
| P-glycoprotein inhibitior | - | 0.9292 | 92.92% |
| P-glycoprotein substrate | - | 0.6282 | 62.82% |
| CYP3A4 substrate | + | 0.6346 | 63.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8448 | 84.48% |
| CYP3A4 inhibition | - | 0.5716 | 57.16% |
| CYP2C9 inhibition | - | 0.8011 | 80.11% |
| CYP2C19 inhibition | - | 0.6576 | 65.76% |
| CYP2D6 inhibition | - | 0.8043 | 80.43% |
| CYP1A2 inhibition | + | 0.7298 | 72.98% |
| CYP2C8 inhibition | - | 0.7217 | 72.17% |
| CYP inhibitory promiscuity | - | 0.9161 | 91.61% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8875 | 88.75% |
| Carcinogenicity (trinary) | Non-required | 0.5484 | 54.84% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.7998 | 79.98% |
| Skin irritation | - | 0.6407 | 64.07% |
| Skin corrosion | - | 0.9101 | 91.01% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6334 | 63.34% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5666 | 56.66% |
| skin sensitisation | - | 0.7638 | 76.38% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4627 | 46.27% |
| Acute Oral Toxicity (c) | III | 0.4552 | 45.52% |
| Estrogen receptor binding | + | 0.7486 | 74.86% |
| Androgen receptor binding | - | 0.5395 | 53.95% |
| Thyroid receptor binding | - | 0.6622 | 66.22% |
| Glucocorticoid receptor binding | + | 0.6419 | 64.19% |
| Aromatase binding | + | 0.5544 | 55.44% |
| PPAR gamma | + | 0.8612 | 86.12% |
| Honey bee toxicity | - | 0.7943 | 79.43% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 | 99.32% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.90% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.89% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.99% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.57% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.97% | 95.56% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 92.29% | 92.68% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.67% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.15% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.09% | 85.14% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 88.83% | 96.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.38% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.28% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.38% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.83% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.67% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.24% | 91.07% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.80% | 93.40% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.53% | 98.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.20% | 95.93% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.11% | 93.99% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.72% | 96.77% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.38% | 96.67% |
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 | 10267010 |
| LOTUS | LTS0232181 |
| wikiData | Q15425777 |