(5S,7S)-1,11,12,13-tetrakis(3,5-dibromo-4-hydroxyphenyl)-4,6,8-trioxadispiro[4.1.47.25]trideca-1,10,12-triene-3,9-dione
| Internal ID | e2db9c13-4711-4b38-980e-ebfb7ed93a62 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | (5S,7S)-1,11,12,13-tetrakis(3,5-dibromo-4-hydroxyphenyl)-4,6,8-trioxadispiro[4.1.47.25]trideca-1,10,12-triene-3,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H14Br8O9/c35-17-1-11(2-18(36)29(17)45)15-9-25(43)49-33(15)27(13-5-21(39)31(47)22(40)6-13)28(14-7-23(41)32(48)24(42)8-14)34(51-33)16(10-26(44)50-34)12-3-19(37)30(46)20(38)4-12/h1-10,45-48H/t33-,34-/m1/s1 |
| InChI Key | UBSBPUSOKOQRLK-KKLWWLSJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H14Br8O9 |
| Molecular Weight | 1205.70 g/mol |
| Exact Mass | 1205.40229 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 9.40 |
| Atomic LogP (AlogP) | 11.22 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (5S,7S)-1,11,12,13-tetrakis(3,5-dibromo-4-hydroxyphenyl)-4,6,8-trioxadispiro[4.1.47.25]trideca-1,10,12-triene-3,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3fab31f0-86b3-11ee-8c48-0397b7324ab0.jpg "2D Structure of (5S,7S)-1,11,12,13-tetrakis(3,5-dibromo-4-hydroxyphenyl)-4,6,8-trioxadispiro[4.1.47.25]trideca-1,10,12-triene-3,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | - | 0.8795 | 87.95% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6731 | 67.31% |
| OATP2B1 inhibitior | + | 0.7162 | 71.62% |
| OATP1B1 inhibitior | + | 0.8603 | 86.03% |
| OATP1B3 inhibitior | + | 0.8890 | 88.90% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8566 | 85.66% |
| P-glycoprotein inhibitior | + | 0.6254 | 62.54% |
| P-glycoprotein substrate | - | 0.9165 | 91.65% |
| CYP3A4 substrate | - | 0.5202 | 52.02% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | - | 0.8582 | 85.82% |
| CYP3A4 inhibition | - | 0.6756 | 67.56% |
| CYP2C9 inhibition | + | 0.8373 | 83.73% |
| CYP2C19 inhibition | - | 0.5585 | 55.85% |
| CYP2D6 inhibition | - | 0.9152 | 91.52% |
| CYP1A2 inhibition | - | 0.7552 | 75.52% |
| CYP2C8 inhibition | - | 0.7275 | 72.75% |
| CYP inhibitory promiscuity | + | 0.7008 | 70.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8311 | 83.11% |
| Carcinogenicity (trinary) | Danger | 0.6776 | 67.76% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.7180 | 71.80% |
| Skin irritation | - | 0.6704 | 67.04% |
| Skin corrosion | - | 0.9463 | 94.63% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4146 | 41.46% |
| Micronuclear | + | 0.8174 | 81.74% |
| Hepatotoxicity | + | 0.6084 | 60.84% |
| skin sensitisation | - | 0.7473 | 74.73% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.4850 | 48.50% |
| Acute Oral Toxicity (c) | III | 0.5379 | 53.79% |
| Estrogen receptor binding | + | 0.7744 | 77.44% |
| Androgen receptor binding | + | 0.7206 | 72.06% |
| Thyroid receptor binding | + | 0.5471 | 54.71% |
| Glucocorticoid receptor binding | + | 0.6317 | 63.17% |
| Aromatase binding | - | 0.5255 | 52.55% |
| PPAR gamma | + | 0.7382 | 73.82% |
| Honey bee toxicity | - | 0.9180 | 91.80% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| 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 | 99.30% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.62% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.54% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.69% | 94.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.66% | 89.63% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.66% | 95.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.45% | 95.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.79% | 85.11% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.50% | 83.57% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 82.45% | 91.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.50% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.88% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.10% | 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 | 11804414 |
| LOTUS | LTS0117440 |
| wikiData | Q105269615 |