Bryostatin 1
| Internal ID | 9e0a1ece-313e-44a9-aa56-860321388a27 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1 |
| InChI Key | MJQUEDHRCUIRLF-TVIXENOKSA-N |
| Popularity | 638 references in papers |
| Molecular Formula | C47H68O17 |
| Molecular Weight | 905.00 g/mol |
| Exact Mass | 904.44565070 g/mol |
| Topological Polar Surface Area (TPSA) | 240.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.28 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| 83314-01-6 |
| Bryostatin-1 |
| NSC 339555 |
| CHEMBL449158 |
| CHEBI:88353 |
| 37O2X55Y9E |
| BRYOSTATIN |
| NSC-339555 |
| 2,4-Octadienoic acid, (1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-(acetyloxy)-1,11,21-trihydroxy-17-((1R)-1-hydroxyethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo(21.3.1.13,7.111,15)nonacos-8-en-12-yl ester, (2E,4E)- |
| DTXSID8046876 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9485 | 94.85% |
| Caco-2 | - | 0.8599 | 85.99% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7489 | 74.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7912 | 79.12% |
| OATP1B3 inhibitior | - | 0.2361 | 23.61% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9858 | 98.58% |
| P-glycoprotein inhibitior | + | 0.7715 | 77.15% |
| P-glycoprotein substrate | + | 0.7806 | 78.06% |
| CYP3A4 substrate | + | 0.7415 | 74.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8921 | 89.21% |
| CYP3A4 inhibition | - | 0.6705 | 67.05% |
| CYP2C9 inhibition | - | 0.8533 | 85.33% |
| CYP2C19 inhibition | - | 0.8438 | 84.38% |
| CYP2D6 inhibition | - | 0.9285 | 92.85% |
| CYP1A2 inhibition | - | 0.9336 | 93.36% |
| CYP2C8 inhibition | + | 0.7649 | 76.49% |
| CYP inhibitory promiscuity | - | 0.9326 | 93.26% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6279 | 62.79% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9079 | 90.79% |
| Skin irritation | - | 0.5753 | 57.53% |
| Skin corrosion | - | 0.9271 | 92.71% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7192 | 71.92% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.8168 | 81.68% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4871 | 48.71% |
| Acute Oral Toxicity (c) | III | 0.4522 | 45.22% |
| Estrogen receptor binding | + | 0.7918 | 79.18% |
| Androgen receptor binding | + | 0.7494 | 74.94% |
| Thyroid receptor binding | + | 0.6309 | 63.09% |
| Glucocorticoid receptor binding | + | 0.7981 | 79.81% |
| Aromatase binding | + | 0.5546 | 55.46% |
| PPAR gamma | + | 0.7987 | 79.87% |
| Honey bee toxicity | - | 0.6339 | 63.39% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6149 | 61.49% |
| Fish aquatic toxicity | + | 0.9448 | 94.48% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL299 | P17252 | Protein kinase C alpha |
0.48 nM |
Ki |
via Super-PRED
|
| CHEMBL2996 | Q05655 | Protein kinase C delta |
0.44 nM |
Ki |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.61% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.48% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.26% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.92% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.51% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.22% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.96% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.85% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.81% | 86.33% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 90.51% | 92.29% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.38% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.88% | 99.17% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 87.82% | 99.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.46% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.83% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.62% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.56% | 96.90% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.51% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.22% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.53% | 89.34% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.13% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.04% | 93.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.88% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.88% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.59% | 94.80% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.75% | 80.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5280757 |
| LOTUS | LTS0032764 |
| wikiData | Q27095907 |