Nigerasperone C
| Internal ID | 174f2955-d287-482a-8fc7-f34a2e154d04 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 7-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo[g]chromen-10-yl)-4,5-dihydroxy-6-methoxy-2-methylbenzo[g]chromen-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H26O11/c1-12-6-16(32)24-20(41-12)8-13-7-17(33)25(29(40-5)21(13)27(24)35)23-15-9-14(38-3)10-19(39-4)22(15)28(36)26-18(34)11-31(2,37)42-30(23)26/h6-10,32,35-37H,11H2,1-5H3 |
| InChI Key | PIXNRLCOGGHRMO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H26O11 |
| Molecular Weight | 574.50 g/mol |
| Exact Mass | 574.14751164 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 4.89 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| RefChem:927754 |
| 7-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo(g)chromen-10-yl)-4,5-dihydroxy-6-methoxy-2-methylbenzo(g)chromen-8-one |
| MLS004256126 |
| SMR003081011 |
| 2',5,5',8-tetrahydroxy-6,6',8'-trimethoxy-2,2'-dimethyl-2'H,4H-[7,10'-bibenzo[g]chromene]-4,4'(3'H)-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7703 | 77.03% |
| Caco-2 | - | 0.7329 | 73.29% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6546 | 65.46% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8804 | 88.04% |
| OATP1B3 inhibitior | + | 0.9108 | 91.08% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9194 | 91.94% |
| P-glycoprotein inhibitior | + | 0.7903 | 79.03% |
| P-glycoprotein substrate | + | 0.5210 | 52.10% |
| CYP3A4 substrate | + | 0.6943 | 69.43% |
| CYP2C9 substrate | - | 0.5791 | 57.91% |
| CYP2D6 substrate | - | 0.8284 | 82.84% |
| CYP3A4 inhibition | - | 0.7028 | 70.28% |
| CYP2C9 inhibition | - | 0.8670 | 86.70% |
| CYP2C19 inhibition | - | 0.9393 | 93.93% |
| CYP2D6 inhibition | - | 0.8201 | 82.01% |
| CYP1A2 inhibition | - | 0.8488 | 84.88% |
| CYP2C8 inhibition | + | 0.6573 | 65.73% |
| CYP inhibitory promiscuity | - | 0.8546 | 85.46% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4733 | 47.33% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.8589 | 85.89% |
| Skin irritation | - | 0.7934 | 79.34% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8335 | 83.35% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9355 | 93.55% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8036 | 80.36% |
| Acute Oral Toxicity (c) | I | 0.4342 | 43.42% |
| Estrogen receptor binding | + | 0.8660 | 86.60% |
| Androgen receptor binding | + | 0.7152 | 71.52% |
| Thyroid receptor binding | + | 0.5745 | 57.45% |
| Glucocorticoid receptor binding | + | 0.8359 | 83.59% |
| Aromatase binding | + | 0.6863 | 68.63% |
| PPAR gamma | + | 0.7502 | 75.02% |
| Honey bee toxicity | - | 0.7962 | 79.62% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9343 | 93.43% |
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 | 99.72% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 98.86% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 98.03% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.81% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.05% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.63% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.21% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.75% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.58% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.20% | 92.94% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.29% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.71% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.61% | 94.42% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.95% | 92.62% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.68% | 96.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.78% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.54% | 98.95% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.91% | 96.67% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.72% | 93.65% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.25% | 92.68% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.45% | 93.18% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.65% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.62% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 135540961 |
| LOTUS | LTS0245615 |
| wikiData | Q75070290 |