Bulgarein
| Internal ID | d04022ca-2f29-4f72-995c-807b7c98274c |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | 7,10,15-trihydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,10,12(20),13,15,18-nonaene-9,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H10O5/c21-11-3-1-2-8-14-9-4-6-12(22)18-13(23)7-5-10(15(9)18)17(14)20(25)19(24)16(8)11/h1-7,21,23,25H |
| InChI Key | MSLYUFAHRVRLKU-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C20H10O5 |
| Molecular Weight | 330.30 g/mol |
| Exact Mass | 330.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9885 | 98.85% |
| Caco-2 | - | 0.8378 | 83.78% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7864 | 78.64% |
| OATP2B1 inhibitior | - | 0.6738 | 67.38% |
| OATP1B1 inhibitior | + | 0.9107 | 91.07% |
| OATP1B3 inhibitior | + | 0.8925 | 89.25% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6545 | 65.45% |
| P-glycoprotein inhibitior | - | 0.9534 | 95.34% |
| P-glycoprotein substrate | - | 0.7875 | 78.75% |
| CYP3A4 substrate | + | 0.5508 | 55.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8412 | 84.12% |
| CYP3A4 inhibition | - | 0.8345 | 83.45% |
| CYP2C9 inhibition | + | 0.9115 | 91.15% |
| CYP2C19 inhibition | - | 0.5582 | 55.82% |
| CYP2D6 inhibition | - | 0.7785 | 77.85% |
| CYP1A2 inhibition | + | 0.8946 | 89.46% |
| CYP2C8 inhibition | - | 0.6575 | 65.75% |
| CYP inhibitory promiscuity | + | 0.7530 | 75.30% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8875 | 88.75% |
| Carcinogenicity (trinary) | Non-required | 0.4345 | 43.45% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | + | 0.9295 | 92.95% |
| Skin irritation | + | 0.8141 | 81.41% |
| Skin corrosion | - | 0.9555 | 95.55% |
| Ames mutagenesis | + | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8996 | 89.96% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.5943 | 59.43% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6391 | 63.91% |
| Acute Oral Toxicity (c) | III | 0.3517 | 35.17% |
| Estrogen receptor binding | + | 0.7115 | 71.15% |
| Androgen receptor binding | + | 0.6404 | 64.04% |
| Thyroid receptor binding | - | 0.6490 | 64.90% |
| Glucocorticoid receptor binding | + | 0.8106 | 81.06% |
| Aromatase binding | - | 0.6234 | 62.34% |
| PPAR gamma | + | 0.8433 | 84.33% |
| Honey bee toxicity | - | 0.8907 | 89.07% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9852 | 98.52% |
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 | 98.88% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.27% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.99% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.53% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.06% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.90% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.04% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.13% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.76% | 93.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.50% | 98.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.28% | 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 | 135444589 |
| LOTUS | LTS0231764 |
| wikiData | Q105171257 |