5-Hydroxy-8-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
| Internal ID | 6ba9f9a8-9eab-4eab-94d0-304e4233a74e |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | 5-hydroxy-8-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one |
| SMILES (Canonical) | COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)OC)O)OC |
| SMILES (Isomeric) | COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)OC)O)OC |
| InChI | InChI=1S/C34H26O10/c1-39-19-9-5-17(6-10-19)25-13-21(35)29-23(37)15-27(41-3)31(33(29)43-25)32-28(42-4)16-24(38)30-22(36)14-26(44-34(30)32)18-7-11-20(40-2)12-8-18/h5-16,37-38H,1-4H3 |
| InChI Key | KQVQZFVRSOIPIV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H26O10 |
| Molecular Weight | 594.60 g/mol |
| Exact Mass | 594.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 6.35 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| 13738-92-6 |
| 5-hydroxy-8-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one |
| WB-1 |
| KQVQZFVRSOIPIV-UHFFFAOYSA-N |
| BDBM50522700 |
![2D Structure of 5-Hydroxy-8-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/07/20622d80-25a7-11ee-8820-df19e49cc388.jpg "2D Structure of 5-Hydroxy-8-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9657 | 96.57% |
| Caco-2 | - | 0.7599 | 75.99% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8810 | 88.10% |
| OATP2B1 inhibitior | - | 0.7186 | 71.86% |
| OATP1B1 inhibitior | + | 0.8511 | 85.11% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8473 | 84.73% |
| P-glycoprotein inhibitior | + | 0.9195 | 91.95% |
| P-glycoprotein substrate | - | 0.9089 | 90.89% |
| CYP3A4 substrate | + | 0.5412 | 54.12% |
| CYP2C9 substrate | - | 0.6401 | 64.01% |
| CYP2D6 substrate | - | 0.8296 | 82.96% |
| CYP3A4 inhibition | - | 0.8272 | 82.72% |
| CYP2C9 inhibition | - | 0.6322 | 63.22% |
| CYP2C19 inhibition | - | 0.6817 | 68.17% |
| CYP2D6 inhibition | - | 0.8618 | 86.18% |
| CYP1A2 inhibition | + | 0.6337 | 63.37% |
| CYP2C8 inhibition | + | 0.6702 | 67.02% |
| CYP inhibitory promiscuity | + | 0.5096 | 50.96% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.5571 | 55.71% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.8644 | 86.44% |
| Skin irritation | - | 0.7763 | 77.63% |
| Skin corrosion | - | 0.9710 | 97.10% |
| Ames mutagenesis | - | 0.5164 | 51.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7578 | 75.78% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.9631 | 96.31% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6371 | 63.71% |
| Acute Oral Toxicity (c) | III | 0.5395 | 53.95% |
| Estrogen receptor binding | + | 0.8626 | 86.26% |
| Androgen receptor binding | + | 0.9323 | 93.23% |
| Thyroid receptor binding | + | 0.6423 | 64.23% |
| Glucocorticoid receptor binding | + | 0.8307 | 83.07% |
| Aromatase binding | + | 0.5943 | 59.43% |
| PPAR gamma | + | 0.6604 | 66.04% |
| Honey bee toxicity | - | 0.8700 | 87.00% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5849 | 58.49% |
| Fish aquatic toxicity | + | 0.9309 | 93.09% |
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 | 98.16% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.47% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.76% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.98% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.05% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.81% | 86.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.99% | 93.31% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.24% | 85.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.86% | 86.92% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.60% | 93.99% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 89.15% | 91.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.78% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.42% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 88.06% | 90.71% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 87.99% | 89.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.50% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.45% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.66% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.23% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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