Aschernaphthopyrone B
| Internal ID | fc825799-ad82-4d18-9ecc-b4d356159e01 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 7,9,10-trihydroxy-3-methyl-8-(1,3,9-trihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-anthracen-2-yl)-3,4-dihydrobenzo[g]isochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H24O9/c1-10-3-12-6-14-8-17(31)23(27(35)20(14)25(33)19(12)16(30)4-10)24-18(32)9-15-7-13-5-11(2)38-29(37)22(13)26(34)21(15)28(24)36/h6-11,31-36H,3-5H2,1-2H3 |
| InChI Key | YDPUUGPFAVDZDK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H24O9 |
| Molecular Weight | 516.50 g/mol |
| Exact Mass | 516.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 4.76 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8477 | 84.77% |
| Caco-2 | - | 0.7919 | 79.19% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7636 | 76.36% |
| OATP2B1 inhibitior | + | 0.5710 | 57.10% |
| OATP1B1 inhibitior | + | 0.8737 | 87.37% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4562 | 45.62% |
| P-glycoprotein inhibitior | - | 0.4629 | 46.29% |
| P-glycoprotein substrate | - | 0.7778 | 77.78% |
| CYP3A4 substrate | + | 0.5266 | 52.66% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8602 | 86.02% |
| CYP3A4 inhibition | - | 0.6041 | 60.41% |
| CYP2C9 inhibition | + | 0.6005 | 60.05% |
| CYP2C19 inhibition | - | 0.8196 | 81.96% |
| CYP2D6 inhibition | - | 0.8838 | 88.38% |
| CYP1A2 inhibition | - | 0.6935 | 69.35% |
| CYP2C8 inhibition | - | 0.8299 | 82.99% |
| CYP inhibitory promiscuity | - | 0.7851 | 78.51% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6935 | 69.35% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.7717 | 77.17% |
| Skin irritation | - | 0.7266 | 72.66% |
| Skin corrosion | - | 0.9232 | 92.32% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6935 | 69.35% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5892 | 58.92% |
| skin sensitisation | - | 0.9237 | 92.37% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5521 | 55.21% |
| Acute Oral Toxicity (c) | I | 0.6356 | 63.56% |
| Estrogen receptor binding | + | 0.8159 | 81.59% |
| Androgen receptor binding | + | 0.7545 | 75.45% |
| Thyroid receptor binding | + | 0.5310 | 53.10% |
| Glucocorticoid receptor binding | + | 0.7386 | 73.86% |
| Aromatase binding | + | 0.5615 | 56.15% |
| PPAR gamma | + | 0.6570 | 65.70% |
| Honey bee toxicity | - | 0.8893 | 88.93% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 | 98.80% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.41% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.43% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.32% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.86% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.54% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.97% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.66% | 89.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.39% | 85.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.54% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.50% | 99.15% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.47% | 95.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.35% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.84% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.47% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.29% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139585177 |
| LOTUS | LTS0233281 |
| wikiData | Q77385312 |