10-(5,8-Dihydroxy-2,10-dimethoxy-4-oxobenzo[h]chromen-9-yl)-5-hydroxy-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one
| Internal ID | ce754eb3-da7d-4981-8b06-bf24cab8b5cf |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 10-(5,8-dihydroxy-2,10-dimethoxy-4-oxobenzo[h]chromen-9-yl)-5-hydroxy-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H24O11/c1-12-6-16(32)27-28(36)23-15(9-14(37-2)10-20(23)38-3)24(31(27)41-12)26-18(34)8-13-7-17(33)25-19(35)11-21(39-4)42-30(25)22(13)29(26)40-5/h6-11,33-34,36H,1-5H3 |
| InChI Key | GVWQBZIXBIYWTJ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C31H24O11 |
| Molecular Weight | 572.50 g/mol |
| Exact Mass | 572.13186158 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.33 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 10-(5,8-Dihydroxy-2,10-dimethoxy-4-oxobenzo[h]chromen-9-yl)-5-hydroxy-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/b00dc1c0-85b6-11ee-81a6-6fbbd2e59e67.jpg "2D Structure of 10-(5,8-Dihydroxy-2,10-dimethoxy-4-oxobenzo[h]chromen-9-yl)-5-hydroxy-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9426 | 94.26% |
| Caco-2 | - | 0.6857 | 68.57% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8566 | 85.66% |
| OATP2B1 inhibitior | - | 0.7144 | 71.44% |
| OATP1B1 inhibitior | + | 0.8550 | 85.50% |
| OATP1B3 inhibitior | + | 0.8647 | 86.47% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7751 | 77.51% |
| P-glycoprotein inhibitior | + | 0.8126 | 81.26% |
| P-glycoprotein substrate | - | 0.5914 | 59.14% |
| CYP3A4 substrate | + | 0.6429 | 64.29% |
| CYP2C9 substrate | - | 0.6360 | 63.60% |
| CYP2D6 substrate | - | 0.8410 | 84.10% |
| CYP3A4 inhibition | - | 0.9266 | 92.66% |
| CYP2C9 inhibition | - | 0.7207 | 72.07% |
| CYP2C19 inhibition | - | 0.9263 | 92.63% |
| CYP2D6 inhibition | - | 0.9235 | 92.35% |
| CYP1A2 inhibition | - | 0.7765 | 77.65% |
| CYP2C8 inhibition | + | 0.6443 | 64.43% |
| CYP inhibitory promiscuity | - | 0.6830 | 68.30% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Non-required | 0.4770 | 47.70% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.8712 | 87.12% |
| Skin irritation | - | 0.7880 | 78.80% |
| Skin corrosion | - | 0.9741 | 97.41% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7001 | 70.01% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9684 | 96.84% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6676 | 66.76% |
| Acute Oral Toxicity (c) | II | 0.4952 | 49.52% |
| Estrogen receptor binding | + | 0.8711 | 87.11% |
| Androgen receptor binding | + | 0.7697 | 76.97% |
| Thyroid receptor binding | + | 0.5784 | 57.84% |
| Glucocorticoid receptor binding | + | 0.7881 | 78.81% |
| Aromatase binding | + | 0.5439 | 54.39% |
| PPAR gamma | + | 0.6473 | 64.73% |
| Honey bee toxicity | - | 0.8463 | 84.63% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9607 | 96.07% |
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 | 98.39% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.47% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.90% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.99% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.29% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.02% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.52% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.56% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.87% | 89.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.73% | 94.42% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.48% | 85.14% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.09% | 93.65% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.18% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.66% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.56% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.97% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.92% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.71% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.97% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.93% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.53% | 94.45% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.52% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163104203 |
| LOTUS | LTS0234322 |
| wikiData | Q105021940 |