(5R,7R)-13-(3-bromo-4-hydroxyphenyl)-1,11,12-tris(3,5-dibromo-4-hydroxyphenyl)-4,6,8-trioxadispiro[4.1.47.25]trideca-1,10,12-triene-3,9-dione
| Internal ID | 07a40ba6-2a03-4265-a2a8-a2d42ae77f16 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | (5R,7R)-13-(3-bromo-4-hydroxyphenyl)-1,11,12-tris(3,5-dibromo-4-hydroxyphenyl)-4,6,8-trioxadispiro[4.1.47.25]trideca-1,10,12-triene-3,9-dione |
| SMILES (Canonical) | C1=CC(=C(C=C1C2=C(C3(C(=CC(=O)O3)C4=CC(=C(C(=C4)Br)O)Br)OC25C(=CC(=O)O5)C6=CC(=C(C(=C6)Br)O)Br)C7=CC(=C(C(=C7)Br)O)Br)Br)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C2=C([C@]3(C(=CC(=O)O3)C4=CC(=C(C(=C4)Br)O)Br)O[C@@]25C(=CC(=O)O5)C6=CC(=C(C(=C6)Br)O)Br)C7=CC(=C(C(=C7)Br)O)Br)Br)O |
| InChI | InChI=1S/C34H15Br7O9/c35-18-3-12(1-2-25(18)42)28-29(15-8-23(40)32(47)24(41)9-15)34(17(11-27(44)49-34)14-6-21(38)31(46)22(39)7-14)50-33(28)16(10-26(43)48-33)13-4-19(36)30(45)20(37)5-13/h1-11,42,45-47H/t33-,34-/m0/s1 |
| InChI Key | DYTKEUSKOODKID-HEVIKAOCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H15Br7O9 |
| Molecular Weight | 1126.80 g/mol |
| Exact Mass | 1125.49382 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 10.46 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (5R,7R)-13-(3-bromo-4-hydroxyphenyl)-1,11,12-tris(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/2023/11/8085dfd0-8546-11ee-b27f-f99d0f3c353d.jpg "2D Structure of (5R,7R)-13-(3-bromo-4-hydroxyphenyl)-1,11,12-tris(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 | - | 0.8843 | 88.43% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6731 | 67.31% |
| OATP2B1 inhibitior | + | 0.7154 | 71.54% |
| OATP1B1 inhibitior | + | 0.8956 | 89.56% |
| OATP1B3 inhibitior | + | 0.8890 | 88.90% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8379 | 83.79% |
| P-glycoprotein inhibitior | + | 0.6125 | 61.25% |
| P-glycoprotein substrate | - | 0.8931 | 89.31% |
| CYP3A4 substrate | + | 0.5267 | 52.67% |
| 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 | + | 0.5000 | 50.00% |
| 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 | - | 0.6995 | 69.95% |
| Skin irritation | - | 0.6704 | 67.04% |
| Skin corrosion | - | 0.9463 | 94.63% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4087 | 40.87% |
| Micronuclear | + | 0.8174 | 81.74% |
| Hepatotoxicity | + | 0.6959 | 69.59% |
| skin sensitisation | - | 0.7473 | 74.73% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5379 | 53.79% |
| Estrogen receptor binding | + | 0.7686 | 76.86% |
| Androgen receptor binding | + | 0.7504 | 75.04% |
| Thyroid receptor binding | + | 0.5509 | 55.09% |
| Glucocorticoid receptor binding | + | 0.6387 | 63.87% |
| Aromatase binding | - | 0.5462 | 54.62% |
| PPAR gamma | + | 0.7325 | 73.25% |
| Honey bee toxicity | - | 0.9010 | 90.10% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| 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 | 99.57% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.06% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.89% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.40% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.04% | 89.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 89.12% | 85.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.65% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.94% | 91.49% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 86.70% | 95.53% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.78% | 95.64% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.61% | 92.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.22% | 86.33% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.11% | 83.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.35% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.78% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.10% | 90.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.54% | 85.30% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 80.39% | 89.23% |
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 | 100972427 |
| LOTUS | LTS0057487 |
| wikiData | Q104991562 |