(11R,15S)-5-(3,4-dihydroxyphenyl)-9,13-dihydroxy-12-methyl-4,16-dioxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,5,8,12-pentaene-7,14-dione
| Internal ID | 318f3e73-71ef-4e17-8f46-b4a2428ca8f4 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones > Furanoflavones |
| IUPAC Name | (11R,15S)-5-(3,4-dihydroxyphenyl)-9,13-dihydroxy-12-methyl-4,16-dioxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,5,8,12-pentaene-7,14-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H14O8/c1-7-15-17-14(29-21(15)20(27)18(7)25)6-13-16(19(17)26)11(24)5-12(28-13)8-2-3-9(22)10(23)4-8/h2-6,15,21-23,25-26H,1H3/t15-,21+/m1/s1 |
| InChI Key | VILOWVUOQBNWPP-VFNWGFHPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H14O8 |
| Molecular Weight | 394.30 g/mol |
| Exact Mass | 394.06886740 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (11R,15S)-5-(3,4-dihydroxyphenyl)-9,13-dihydroxy-12-methyl-4,16-dioxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,5,8,12-pentaene-7,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/bb374b30-834c-11ee-8d3d-1b7ff85d90c8.jpg "2D Structure of (11R,15S)-5-(3,4-dihydroxyphenyl)-9,13-dihydroxy-12-methyl-4,16-dioxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,5,8,12-pentaene-7,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9825 | 98.25% |
| Caco-2 | - | 0.7844 | 78.44% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8326 | 83.26% |
| OATP2B1 inhibitior | - | 0.5569 | 55.69% |
| OATP1B1 inhibitior | + | 0.9273 | 92.73% |
| OATP1B3 inhibitior | + | 0.9861 | 98.61% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5392 | 53.92% |
| P-glycoprotein inhibitior | - | 0.5889 | 58.89% |
| P-glycoprotein substrate | - | 0.7648 | 76.48% |
| CYP3A4 substrate | + | 0.5882 | 58.82% |
| CYP2C9 substrate | - | 0.5993 | 59.93% |
| CYP2D6 substrate | - | 0.8629 | 86.29% |
| CYP3A4 inhibition | - | 0.6321 | 63.21% |
| CYP2C9 inhibition | + | 0.9656 | 96.56% |
| CYP2C19 inhibition | + | 0.8423 | 84.23% |
| CYP2D6 inhibition | - | 0.8802 | 88.02% |
| CYP1A2 inhibition | + | 0.8440 | 84.40% |
| CYP2C8 inhibition | + | 0.7708 | 77.08% |
| CYP inhibitory promiscuity | + | 0.8025 | 80.25% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.4153 | 41.53% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.8674 | 86.74% |
| Skin irritation | - | 0.6362 | 63.62% |
| Skin corrosion | - | 0.9139 | 91.39% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4287 | 42.87% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7465 | 74.65% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8911 | 89.11% |
| Acute Oral Toxicity (c) | II | 0.4029 | 40.29% |
| Estrogen receptor binding | + | 0.8508 | 85.08% |
| Androgen receptor binding | + | 0.8373 | 83.73% |
| Thyroid receptor binding | - | 0.5087 | 50.87% |
| Glucocorticoid receptor binding | + | 0.7910 | 79.10% |
| Aromatase binding | - | 0.5162 | 51.62% |
| PPAR gamma | + | 0.6615 | 66.15% |
| Honey bee toxicity | - | 0.8186 | 81.86% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9879 | 98.79% |
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 | 98.15% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.90% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.73% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.49% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.49% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.86% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.52% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.33% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.20% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.66% | 93.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.34% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.34% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.21% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.42% | 90.71% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.25% | 83.57% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.47% | 83.10% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.21% | 85.11% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.78% | 96.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.56% | 83.00% |
| CHEMBL3194 | P02766 | Transthyretin | 80.50% | 90.71% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.41% | 83.82% |
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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| PubChem | 162894555 |
| LOTUS | LTS0274105 |
| wikiData | Q105286877 |