5-Hydroxy-3-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-3-yl]-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one
| Internal ID | c61afd65-7313-4a34-94e1-505e13385ae0 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Linear pyranocoumarins |
| IUPAC Name | 5-hydroxy-3-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-3-yl]-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H46O8/c1-14-39(4,5)28-21-23-33(46)25-20-27(43(12,13)51-37(25)31(41(8,9)16-3)35(23)49-38(28)47)26-19-24-32(45)22-17-18-29(44)48-34(22)30(40(6,7)15-2)36(24)50-42(26,10)11/h14-21,45-46H,1-3H2,4-13H3 |
| InChI Key | DEFSZYOYXZUSJE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C43H46O8 |
| Molecular Weight | 690.80 g/mol |
| Exact Mass | 690.31926842 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 9.60 |
| Atomic LogP (AlogP) | 9.51 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 5-Hydroxy-3-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-3-yl]-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/45df99c0-857a-11ee-bb2a-99e9fc74b433.jpg "2D Structure of 5-Hydroxy-3-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-3-yl]-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9803 | 98.03% |
| Caco-2 | - | 0.8352 | 83.52% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8459 | 84.59% |
| OATP2B1 inhibitior | - | 0.5715 | 57.15% |
| OATP1B1 inhibitior | + | 0.8223 | 82.23% |
| OATP1B3 inhibitior | + | 0.8554 | 85.54% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9367 | 93.67% |
| P-glycoprotein inhibitior | + | 0.7820 | 78.20% |
| P-glycoprotein substrate | - | 0.5490 | 54.90% |
| CYP3A4 substrate | + | 0.6422 | 64.22% |
| CYP2C9 substrate | - | 0.6506 | 65.06% |
| CYP2D6 substrate | - | 0.8395 | 83.95% |
| CYP3A4 inhibition | - | 0.7314 | 73.14% |
| CYP2C9 inhibition | + | 0.8546 | 85.46% |
| CYP2C19 inhibition | + | 0.6084 | 60.84% |
| CYP2D6 inhibition | - | 0.9304 | 93.04% |
| CYP1A2 inhibition | - | 0.8872 | 88.72% |
| CYP2C8 inhibition | + | 0.6404 | 64.04% |
| CYP inhibitory promiscuity | + | 0.5151 | 51.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9613 | 96.13% |
| Carcinogenicity (trinary) | Non-required | 0.4428 | 44.28% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.8696 | 86.96% |
| Skin irritation | - | 0.6937 | 69.37% |
| Skin corrosion | - | 0.9353 | 93.53% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6978 | 69.78% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.7177 | 71.77% |
| skin sensitisation | - | 0.7403 | 74.03% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8120 | 81.20% |
| Acute Oral Toxicity (c) | III | 0.6524 | 65.24% |
| Estrogen receptor binding | + | 0.8112 | 81.12% |
| Androgen receptor binding | + | 0.7561 | 75.61% |
| Thyroid receptor binding | + | 0.6698 | 66.98% |
| Glucocorticoid receptor binding | + | 0.7508 | 75.08% |
| Aromatase binding | + | 0.6845 | 68.45% |
| PPAR gamma | + | 0.7255 | 72.55% |
| Honey bee toxicity | - | 0.7854 | 78.54% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.69% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.29% | 98.95% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 95.34% | 83.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.28% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.23% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.24% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.07% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.31% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.64% | 89.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.51% | 85.30% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.85% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.86% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.72% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.71% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.11% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.05% | 85.14% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.79% | 96.00% |
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 | 15372935 |
| LOTUS | LTS0027291 |
| wikiData | Q104977172 |