5,6,8-trihydroxy-2-methyl-9-(5,6,8-trihydroxy-2-methyl-4-oxobenzo[g]chromen-9-yl)benzo[g]chromen-4-one
| Internal ID | e420f124-a5d6-4cd5-b357-e3c11787c40c |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 5,6,8-trihydroxy-2-methyl-9-(5,6,8-trihydroxy-2-methyl-4-oxobenzo[g]chromen-9-yl)benzo[g]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H18O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h3-8,31-36H,1-2H3 |
| InChI Key | GCSBLYZTGOQVPI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H18O10 |
| Molecular Weight | 514.40 g/mol |
| Exact Mass | 514.08999677 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.72 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5,6,8-trihydroxy-2-methyl-9-(5,6,8-trihydroxy-2-methyl-4-oxobenzo[g]chromen-9-yl)benzo[g]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/527bfad0-86f6-11ee-ab58-552fa38de402.jpg "2D Structure of 5,6,8-trihydroxy-2-methyl-9-(5,6,8-trihydroxy-2-methyl-4-oxobenzo[g]chromen-9-yl)benzo[g]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9371 | 93.71% |
| Caco-2 | - | 0.7425 | 74.25% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8348 | 83.48% |
| OATP2B1 inhibitior | + | 0.5798 | 57.98% |
| OATP1B1 inhibitior | + | 0.9030 | 90.30% |
| OATP1B3 inhibitior | + | 0.8847 | 88.47% |
| MATE1 inhibitior | - | 0.5000 | 50.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8267 | 82.67% |
| P-glycoprotein inhibitior | - | 0.5254 | 52.54% |
| P-glycoprotein substrate | - | 0.8265 | 82.65% |
| CYP3A4 substrate | - | 0.5151 | 51.51% |
| CYP2C9 substrate | - | 0.6233 | 62.33% |
| CYP2D6 substrate | - | 0.8598 | 85.98% |
| CYP3A4 inhibition | + | 0.5753 | 57.53% |
| CYP2C9 inhibition | + | 0.7998 | 79.98% |
| CYP2C19 inhibition | - | 0.5385 | 53.85% |
| CYP2D6 inhibition | - | 0.9151 | 91.51% |
| CYP1A2 inhibition | + | 0.6463 | 64.63% |
| CYP2C8 inhibition | - | 0.8691 | 86.91% |
| CYP inhibitory promiscuity | + | 0.5321 | 53.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6890 | 68.90% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.5394 | 53.94% |
| Skin irritation | - | 0.6303 | 63.03% |
| Skin corrosion | - | 0.9174 | 91.74% |
| Ames mutagenesis | - | 0.5364 | 53.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7296 | 72.96% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9128 | 91.28% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7740 | 77.40% |
| Acute Oral Toxicity (c) | III | 0.6297 | 62.97% |
| Estrogen receptor binding | + | 0.9026 | 90.26% |
| Androgen receptor binding | + | 0.7277 | 72.77% |
| Thyroid receptor binding | + | 0.5569 | 55.69% |
| Glucocorticoid receptor binding | + | 0.8012 | 80.12% |
| Aromatase binding | + | 0.5259 | 52.59% |
| PPAR gamma | + | 0.8111 | 81.11% |
| Honey bee toxicity | - | 0.9425 | 94.25% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9451 | 94.51% |
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 | 98.78% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.75% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.66% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.62% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.26% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.12% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.45% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.72% | 93.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.83% | 99.23% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.29% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.16% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.81% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.67% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.24% | 94.42% |
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 | 5315142 |
| LOTUS | LTS0153335 |
| wikiData | Q27286770 |