5-hydroxy-10-[(4R)-5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-2,2-dimethylpyrano[3,2-g]chromen-8-one
| Internal ID | 79ebf2b1-11b7-4b32-be96-4ad935e7fb55 |
| Taxonomy | Phenylpropanoids and polyketides > Neoflavonoids > Prenylated neoflavonoids |
| IUPAC Name | 5-hydroxy-10-[(4R)-5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-2,2-dimethylpyrano[3,2-g]chromen-8-one |
| SMILES (Canonical) | CC1(CC(C2=C(O1)C(=C3C(=C2O)C=CC(=O)O3)C(C)(C)C=C)C4=C5C(=C(C6=C4OC(C=C6)(C)C)O)C=CC(=O)O5)C |
| SMILES (Isomeric) | CC1(C[C@H](C2=C(O1)C(=C3C(=C2O)C=CC(=O)O3)C(C)(C)C=C)C4=C5C(=C(C6=C4OC(C=C6)(C)C)O)C=CC(=O)O5)C |
| InChI | InChI=1S/C33H32O8/c1-8-31(2,3)24-29-17(10-12-21(35)39-29)26(37)22-19(15-33(6,7)41-30(22)24)23-27-16(9-11-20(34)38-27)25(36)18-13-14-32(4,5)40-28(18)23/h8-14,19,36-37H,1,15H2,2-7H3/t19-/m1/s1 |
| InChI Key | FHJQQVOVOMBWAA-LJQANCHMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H32O8 |
| Molecular Weight | 556.60 g/mol |
| Exact Mass | 556.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.65 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 5-hydroxy-10-[(4R)-5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-2,2-dimethylpyrano[3,2-g]chromen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/2d877f30-8013-11ee-af9b-3f0e51987f57.jpg "2D Structure of 5-hydroxy-10-[(4R)-5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-2,2-dimethylpyrano[3,2-g]chromen-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9545 | 95.45% |
| Caco-2 | - | 0.7788 | 77.88% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7956 | 79.56% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8593 | 85.93% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9288 | 92.88% |
| P-glycoprotein inhibitior | + | 0.7902 | 79.02% |
| P-glycoprotein substrate | + | 0.5517 | 55.17% |
| CYP3A4 substrate | + | 0.6722 | 67.22% |
| CYP2C9 substrate | - | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8195 | 81.95% |
| CYP3A4 inhibition | - | 0.6850 | 68.50% |
| CYP2C9 inhibition | + | 0.5660 | 56.60% |
| CYP2C19 inhibition | - | 0.7351 | 73.51% |
| CYP2D6 inhibition | - | 0.8800 | 88.00% |
| CYP1A2 inhibition | - | 0.8885 | 88.85% |
| CYP2C8 inhibition | + | 0.6225 | 62.25% |
| CYP inhibitory promiscuity | - | 0.8026 | 80.26% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9613 | 96.13% |
| Carcinogenicity (trinary) | Non-required | 0.4773 | 47.73% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.8283 | 82.83% |
| Skin irritation | - | 0.7603 | 76.03% |
| Skin corrosion | - | 0.9214 | 92.14% |
| Ames mutagenesis | - | 0.5244 | 52.44% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8560 | 85.60% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6034 | 60.34% |
| skin sensitisation | - | 0.8069 | 80.69% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8481 | 84.81% |
| Acute Oral Toxicity (c) | III | 0.4470 | 44.70% |
| Estrogen receptor binding | + | 0.7445 | 74.45% |
| Androgen receptor binding | + | 0.7778 | 77.78% |
| Thyroid receptor binding | + | 0.6620 | 66.20% |
| Glucocorticoid receptor binding | + | 0.7792 | 77.92% |
| Aromatase binding | + | 0.6793 | 67.93% |
| PPAR gamma | + | 0.7188 | 71.88% |
| Honey bee toxicity | - | 0.6963 | 69.63% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9945 | 99.45% |
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 | 98.91% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.74% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.53% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.52% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.88% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.42% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.87% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.70% | 99.23% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.40% | 89.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.99% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.97% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.52% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.60% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.14% | 90.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.09% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.35% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.81% | 97.14% |
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 | 163022482 |
| LOTUS | LTS0040964 |
| wikiData | Q104995296 |