Crossbyanol D
| Internal ID | 6929e48b-e0cc-4538-b7f7-6ce99419301f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers > Bromodiphenyl ethers |
| IUPAC Name | [2-bromo-4-[3-bromo-4-[2-bromo-3-(2,4-dibromophenoxy)-4-hydroxyphenoxy]-5-(2,4-dibromophenoxy)phenoxy]phenyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H15Br7O9S/c31-14-1-5-23(18(33)9-14)43-27-13-17(42-16-3-7-25(20(35)11-16)46-47(39,40)41)12-21(36)29(27)45-26-8-4-22(38)30(28(26)37)44-24-6-2-15(32)10-19(24)34/h1-13,38H,(H,39,40,41) |
| InChI Key | FNJCBTVNRSOXTH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H15Br7O9S |
| Molecular Weight | 1110.80 g/mol |
| Exact Mass | 1109.46589 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 11.60 |
| Atomic LogP (AlogP) | 13.08 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| CHEMBL1097915 |
| DTXSID101047331 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8496 | 84.96% |
| Caco-2 | - | 0.8541 | 85.41% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6236 | 62.36% |
| OATP2B1 inhibitior | + | 0.7154 | 71.54% |
| OATP1B1 inhibitior | + | 0.9202 | 92.02% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9016 | 90.16% |
| P-glycoprotein inhibitior | + | 0.7581 | 75.81% |
| P-glycoprotein substrate | - | 0.8802 | 88.02% |
| CYP3A4 substrate | + | 0.5887 | 58.87% |
| CYP2C9 substrate | - | 0.7931 | 79.31% |
| CYP2D6 substrate | - | 0.7689 | 76.89% |
| CYP3A4 inhibition | - | 0.9821 | 98.21% |
| CYP2C9 inhibition | - | 0.6726 | 67.26% |
| CYP2C19 inhibition | - | 0.6654 | 66.54% |
| CYP2D6 inhibition | - | 0.9048 | 90.48% |
| CYP1A2 inhibition | + | 0.5434 | 54.34% |
| CYP2C8 inhibition | + | 0.7161 | 71.61% |
| CYP inhibitory promiscuity | - | 0.6179 | 61.79% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.6727 | 67.27% |
| Carcinogenicity (trinary) | Non-required | 0.5692 | 56.92% |
| Eye corrosion | - | 0.8298 | 82.98% |
| Eye irritation | - | 0.8459 | 84.59% |
| Skin irritation | - | 0.7508 | 75.08% |
| Skin corrosion | - | 0.7924 | 79.24% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3993 | 39.93% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7867 | 78.67% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6933 | 69.33% |
| Acute Oral Toxicity (c) | III | 0.6692 | 66.92% |
| Estrogen receptor binding | + | 0.7494 | 74.94% |
| Androgen receptor binding | + | 0.7612 | 76.12% |
| Thyroid receptor binding | + | 0.5772 | 57.72% |
| Glucocorticoid receptor binding | + | 0.6866 | 68.66% |
| Aromatase binding | - | 0.5215 | 52.15% |
| PPAR gamma | + | 0.6924 | 69.24% |
| Honey bee toxicity | - | 0.7059 | 70.59% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5350 | 53.50% |
| 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 |
|---|---|---|---|---|
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 98.07% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.04% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 93.11% | 83.57% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.64% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.79% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.15% | 86.92% |
| CHEMBL2808 | Q13133 | LXR-alpha | 87.11% | 97.06% |
| CHEMBL3194 | P02766 | Transthyretin | 85.28% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.09% | 90.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.91% | 96.12% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.74% | 96.00% |
| CHEMBL240 | Q12809 | HERG | 82.65% | 89.76% |
| CHEMBL2104 | Q99571 | P2X purinoceptor 4 | 81.37% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.15% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.44% | 94.73% |
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 | 46211031 |
| LOTUS | LTS0128496 |
| wikiData | Q77563830 |