Pigmentosin A
| Internal ID | 696caed5-4b09-4440-909b-ce0ef55a9a03 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 6-(9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl)-9,10-dihydroxy-7-methoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H26O10/c1-11-5-13-7-15-23(27(33)21(13)29(35)39-11)17(31)9-19(37-3)25(15)26-16-8-14-6-12(2)40-30(36)22(14)28(34)24(16)18(32)10-20(26)38-4/h7-12,31-34H,5-6H2,1-4H3 |
| InChI Key | FDWJUXZXNAQEPD-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H26O10 |
| Molecular Weight | 546.50 g/mol |
| Exact Mass | 546.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 4.70 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| 6-(9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl)-9,10-dihydroxy-7-methoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one |
| RefChem:174236 |
| CHEBI:199490 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8036 | 80.36% |
| Caco-2 | - | 0.6074 | 60.74% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7303 | 73.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8589 | 85.89% |
| OATP1B3 inhibitior | + | 0.9062 | 90.62% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7077 | 70.77% |
| P-glycoprotein inhibitior | + | 0.7463 | 74.63% |
| P-glycoprotein substrate | - | 0.7827 | 78.27% |
| CYP3A4 substrate | + | 0.5784 | 57.84% |
| CYP2C9 substrate | + | 0.6383 | 63.83% |
| CYP2D6 substrate | - | 0.8234 | 82.34% |
| CYP3A4 inhibition | - | 0.7704 | 77.04% |
| CYP2C9 inhibition | - | 0.7156 | 71.56% |
| CYP2C19 inhibition | - | 0.8972 | 89.72% |
| CYP2D6 inhibition | - | 0.7735 | 77.35% |
| CYP1A2 inhibition | - | 0.7495 | 74.95% |
| CYP2C8 inhibition | - | 0.8006 | 80.06% |
| CYP inhibitory promiscuity | - | 0.6885 | 68.85% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5009 | 50.09% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.8342 | 83.42% |
| Skin irritation | - | 0.8099 | 80.99% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | + | 0.5663 | 56.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7481 | 74.81% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6157 | 61.57% |
| skin sensitisation | - | 0.9407 | 94.07% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7376 | 73.76% |
| Acute Oral Toxicity (c) | I | 0.4628 | 46.28% |
| Estrogen receptor binding | + | 0.7847 | 78.47% |
| Androgen receptor binding | + | 0.5916 | 59.16% |
| Thyroid receptor binding | + | 0.5247 | 52.47% |
| Glucocorticoid receptor binding | + | 0.7920 | 79.20% |
| Aromatase binding | + | 0.6585 | 65.85% |
| PPAR gamma | + | 0.5982 | 59.82% |
| Honey bee toxicity | - | 0.8247 | 82.47% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5251 | 52.51% |
| Fish aquatic toxicity | + | 0.9524 | 95.24% |
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 | 99.44% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.34% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.02% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.96% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.13% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.13% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.62% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.11% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.59% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.55% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.47% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.01% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.83% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.46% | 85.14% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.12% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.77% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.56% | 93.99% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 82.56% | 91.79% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.06% | 92.62% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.18% | 96.21% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.22% | 95.62% |
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 | 102072097 |
| LOTUS | LTS0027372 |
| wikiData | Q75066743 |