5-[[(9S,10S)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]oxy]-2,2-dimethylpyrano[3,2-g]chromen-8-one
| Internal ID | 7d289bd0-970b-4c56-b2ec-cdf93d4d69f9 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Linear pyranocoumarins |
| IUPAC Name | 5-[[(9S,10S)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]oxy]-2,2-dimethylpyrano[3,2-g]chromen-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H24O8/c1-27(2)12-11-16-19(35-27)13-18-15(7-10-20(29)32-18)24(16)34-25-22-17(36-28(3,4)26(25)31)8-5-14-6-9-21(30)33-23(14)22/h5-13,25-26,31H,1-4H3/t25-,26-/m0/s1 |
| InChI Key | KULXGDVSYFDVNX-UIOOFZCWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H24O8 |
| Molecular Weight | 488.50 g/mol |
| Exact Mass | 488.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.74 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5-[[(9S,10S)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]oxy]-2,2-dimethylpyrano[3,2-g]chromen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/76eb3ba0-85ef-11ee-9b28-d3ab7c238198.jpg "2D Structure of 5-[[(9S,10S)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]oxy]-2,2-dimethylpyrano[3,2-g]chromen-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9681 | 96.81% |
| Caco-2 | - | 0.6548 | 65.48% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7416 | 74.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9129 | 91.29% |
| OATP1B3 inhibitior | + | 0.9373 | 93.73% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9766 | 97.66% |
| P-glycoprotein inhibitior | + | 0.8118 | 81.18% |
| P-glycoprotein substrate | - | 0.5431 | 54.31% |
| CYP3A4 substrate | + | 0.6320 | 63.20% |
| CYP2C9 substrate | - | 0.8191 | 81.91% |
| CYP2D6 substrate | - | 0.8172 | 81.72% |
| CYP3A4 inhibition | - | 0.6503 | 65.03% |
| CYP2C9 inhibition | - | 0.8407 | 84.07% |
| CYP2C19 inhibition | - | 0.8295 | 82.95% |
| CYP2D6 inhibition | - | 0.9194 | 91.94% |
| CYP1A2 inhibition | - | 0.8115 | 81.15% |
| CYP2C8 inhibition | + | 0.6349 | 63.49% |
| CYP inhibitory promiscuity | - | 0.7930 | 79.30% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Danger | 0.5186 | 51.86% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.7940 | 79.40% |
| Skin irritation | - | 0.7514 | 75.14% |
| Skin corrosion | - | 0.9539 | 95.39% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8906 | 89.06% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6676 | 66.76% |
| skin sensitisation | - | 0.8020 | 80.20% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7255 | 72.55% |
| Acute Oral Toxicity (c) | III | 0.6537 | 65.37% |
| Estrogen receptor binding | + | 0.8217 | 82.17% |
| Androgen receptor binding | + | 0.7853 | 78.53% |
| Thyroid receptor binding | + | 0.6537 | 65.37% |
| Glucocorticoid receptor binding | + | 0.8166 | 81.66% |
| Aromatase binding | + | 0.5513 | 55.13% |
| PPAR gamma | + | 0.7823 | 78.23% |
| Honey bee toxicity | - | 0.7273 | 72.73% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9903 | 99.03% |
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 | 98.87% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.57% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.34% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.31% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.40% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.86% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.37% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.28% | 95.56% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 87.59% | 94.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.95% | 92.62% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.83% | 97.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.37% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.88% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.71% | 90.00% |
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 | 102060576 |
| LOTUS | LTS0181467 |
| wikiData | Q105146226 |