Rubrolide O
| Internal ID | 01f4638d-81f4-43ee-b5e0-b1fa5d28b712 |
| Taxonomy | Benzenoids > Phenols > Halophenols > Bromophenols > O-bromophenols |
| IUPAC Name | (5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-chloro-4-(3,5-dibromo-4-hydroxyphenyl)furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H8Br3ClO4/c18-9-3-7(1-2-12(9)22)4-13-14(15(21)17(24)25-13)8-5-10(19)16(23)11(20)6-8/h1-6,22-23H/b13-4- |
| InChI Key | OKRJRNSNPBGFSG-PQMHYQBVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H8Br3ClO4 |
| Molecular Weight | 551.40 g/mol |
| Exact Mass | 549.76407 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.93 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL218146 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | - | 0.5936 | 59.36% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7778 | 77.78% |
| OATP2B1 inhibitior | - | 0.5613 | 56.13% |
| OATP1B1 inhibitior | + | 0.8871 | 88.71% |
| OATP1B3 inhibitior | + | 0.8459 | 84.59% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5459 | 54.59% |
| P-glycoprotein inhibitior | - | 0.7751 | 77.51% |
| P-glycoprotein substrate | - | 0.9615 | 96.15% |
| CYP3A4 substrate | + | 0.5246 | 52.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8380 | 83.80% |
| CYP3A4 inhibition | - | 0.5850 | 58.50% |
| CYP2C9 inhibition | + | 0.7847 | 78.47% |
| CYP2C19 inhibition | + | 0.6135 | 61.35% |
| CYP2D6 inhibition | - | 0.8860 | 88.60% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.5794 | 57.94% |
| CYP inhibitory promiscuity | + | 0.9236 | 92.36% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7202 | 72.02% |
| Carcinogenicity (trinary) | Danger | 0.7021 | 70.21% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | + | 0.7740 | 77.40% |
| Skin irritation | - | 0.6579 | 65.79% |
| Skin corrosion | - | 0.9550 | 95.50% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6796 | 67.96% |
| Micronuclear | + | 0.7748 | 77.48% |
| Hepatotoxicity | + | 0.7024 | 70.24% |
| skin sensitisation | - | 0.6527 | 65.27% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5828 | 58.28% |
| Acute Oral Toxicity (c) | III | 0.5996 | 59.96% |
| Estrogen receptor binding | + | 0.8930 | 89.30% |
| Androgen receptor binding | + | 0.8610 | 86.10% |
| Thyroid receptor binding | + | 0.7520 | 75.20% |
| Glucocorticoid receptor binding | + | 0.8521 | 85.21% |
| Aromatase binding | + | 0.7107 | 71.07% |
| PPAR gamma | + | 0.9134 | 91.34% |
| Honey bee toxicity | - | 0.8643 | 86.43% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6347 | 63.47% |
| 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 | 99.53% | 91.11% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 97.34% | 83.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.79% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.45% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.08% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.93% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.91% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.40% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 86.50% | 90.71% |
| CHEMBL240 | Q12809 | HERG | 86.31% | 89.76% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.84% | 85.30% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 85.61% | 98.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.19% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.17% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.85% | 94.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 84.12% | 96.12% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.28% | 90.71% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 81.07% | 83.65% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.70% | 100.00% |
| CHEMBL3385 | P27361 | MAP kinase ERK1 | 80.13% | 96.29% |
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 | 16104914 |
| LOTUS | LTS0272817 |
| wikiData | Q105193716 |