19,21-Dibromooscillatoxin A
| Internal ID | 074cef2b-068b-4946-9e4b-68e805bf41c4 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,4S,5S,9R,13S,14R)-3-[(2S,5S)-5-(2,4-dibromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-(hydroxymethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione |
| SMILES (Canonical) | CC1CC(C23CC(C(C(O2)C(C)CCC(C4=CC(=C(C=C4Br)Br)O)OC)C)OC(=O)CC(OC(=O)CC1(O3)O)CO)(C)C |
| SMILES (Isomeric) | C[C@@H]1CC([C@@]23C[C@@H]([C@@H](C(O2)[C@@H](C)CC[C@@H](C4=CC(=C(C=C4Br)Br)O)OC)C)OC(=O)C[C@@H](OC(=O)C[C@@]1(O3)O)CO)(C)C |
| InChI | InChI=1S/C31H44Br2O10/c1-16(7-8-24(39-6)20-10-23(35)22(33)11-21(20)32)28-18(3)25-13-31(42-28)29(4,5)12-17(2)30(38,43-31)14-27(37)40-19(15-34)9-26(36)41-25/h10-11,16-19,24-25,28,34-35,38H,7-9,12-15H2,1-6H3/t16-,17+,18-,19+,24-,25-,28?,30-,31-/m0/s1 |
| InChI Key | DDGGYVOCCJLZJL-YJMWZKKWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H44Br2O10 |
| Molecular Weight | 736.50 g/mol |
| Exact Mass | 736.12807 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.52 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| DTXSID701046967 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9496 | 94.96% |
| Caco-2 | - | 0.8244 | 82.44% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6959 | 69.59% |
| OATP2B1 inhibitior | - | 0.7159 | 71.59% |
| OATP1B1 inhibitior | + | 0.8585 | 85.85% |
| OATP1B3 inhibitior | + | 0.8132 | 81.32% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9560 | 95.60% |
| P-glycoprotein inhibitior | + | 0.7160 | 71.60% |
| P-glycoprotein substrate | + | 0.6819 | 68.19% |
| CYP3A4 substrate | + | 0.7030 | 70.30% |
| CYP2C9 substrate | - | 0.8018 | 80.18% |
| CYP2D6 substrate | - | 0.8577 | 85.77% |
| CYP3A4 inhibition | - | 0.6709 | 67.09% |
| CYP2C9 inhibition | - | 0.7591 | 75.91% |
| CYP2C19 inhibition | - | 0.8369 | 83.69% |
| CYP2D6 inhibition | - | 0.9271 | 92.71% |
| CYP1A2 inhibition | - | 0.6523 | 65.23% |
| CYP2C8 inhibition | + | 0.6272 | 62.72% |
| CYP inhibitory promiscuity | - | 0.9013 | 90.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8448 | 84.48% |
| Carcinogenicity (trinary) | Non-required | 0.5431 | 54.31% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9235 | 92.35% |
| Skin irritation | - | 0.7625 | 76.25% |
| Skin corrosion | - | 0.9465 | 94.65% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3613 | 36.13% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5571 | 55.71% |
| skin sensitisation | - | 0.9056 | 90.56% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6632 | 66.32% |
| Acute Oral Toxicity (c) | III | 0.5077 | 50.77% |
| Estrogen receptor binding | + | 0.7996 | 79.96% |
| Androgen receptor binding | + | 0.7008 | 70.08% |
| Thyroid receptor binding | - | 0.4905 | 49.05% |
| Glucocorticoid receptor binding | + | 0.8048 | 80.48% |
| Aromatase binding | + | 0.7731 | 77.31% |
| PPAR gamma | + | 0.7603 | 76.03% |
| Honey bee toxicity | - | 0.6545 | 65.45% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9853 | 98.53% |
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 | 98.69% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 98.23% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.10% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.66% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.87% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.11% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.42% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.86% | 95.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.55% | 93.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.36% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.96% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.14% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.75% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.55% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.84% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.34% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.26% | 93.40% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.53% | 98.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.40% | 90.08% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.34% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.71% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.43% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.33% | 93.56% |
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 | 139584730 |
| LOTUS | LTS0074300 |
| wikiData | Q77374812 |