39-oxobistramide K
| Internal ID | 4aead5eb-e2f0-48bc-8094-19bf339c63e8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | (3S,4S,6E,10E)-N-[(2R,3S)-4-[3-[(2R,3S,6S,8S)-8-[(E,3S)-3,5-dimethyl-6-oxohept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propylamino]-2-hydroxy-3-methyl-4-oxobutyl]-3,9-dihydroxy-4-methyldodeca-6,10-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H68N2O8/c1-8-13-33(44)15-10-9-14-28(3)35(45)25-38(47)42-26-36(46)31(6)39(48)41-23-12-17-37-29(4)20-22-40(50-37)21-11-16-34(49-40)19-18-27(2)24-30(5)32(7)43/h8-10,13,24,27-29,31,33-37,44-46H,11-12,14-23,25-26H2,1-7H3,(H,41,48)(H,42,47)/b10-9+,13-8+,30-24+/t27-,28-,29-,31-,33?,34-,35-,36-,37+,40-/m0/s1 |
| InChI Key | JAEZMUZYOIJNGD-GBCQZCDNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H68N2O8 |
| Molecular Weight | 705.00 g/mol |
| Exact Mass | 704.49756713 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.69 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 21 |
| CHEMBL540480 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8135 | 81.35% |
| Caco-2 | - | 0.8582 | 85.82% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7469 | 74.69% |
| OATP2B1 inhibitior | - | 0.5782 | 57.82% |
| OATP1B1 inhibitior | + | 0.8262 | 82.62% |
| OATP1B3 inhibitior | + | 0.9229 | 92.29% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9548 | 95.48% |
| P-glycoprotein inhibitior | + | 0.7414 | 74.14% |
| P-glycoprotein substrate | + | 0.7214 | 72.14% |
| CYP3A4 substrate | + | 0.7279 | 72.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8865 | 88.65% |
| CYP3A4 inhibition | - | 0.7903 | 79.03% |
| CYP2C9 inhibition | - | 0.8926 | 89.26% |
| CYP2C19 inhibition | - | 0.8572 | 85.72% |
| CYP2D6 inhibition | - | 0.9119 | 91.19% |
| CYP1A2 inhibition | - | 0.8891 | 88.91% |
| CYP2C8 inhibition | + | 0.6742 | 67.42% |
| CYP inhibitory promiscuity | - | 0.9542 | 95.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5732 | 57.32% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9149 | 91.49% |
| Skin irritation | - | 0.7611 | 76.11% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.5519 | 55.19% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6579 | 65.79% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5050 | 50.50% |
| skin sensitisation | - | 0.8621 | 86.21% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7225 | 72.25% |
| Acute Oral Toxicity (c) | III | 0.6291 | 62.91% |
| Estrogen receptor binding | + | 0.8150 | 81.50% |
| Androgen receptor binding | + | 0.6567 | 65.67% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7300 | 73.00% |
| Aromatase binding | + | 0.6412 | 64.12% |
| PPAR gamma | + | 0.7132 | 71.32% |
| Honey bee toxicity | - | 0.7055 | 70.55% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8099 | 80.99% |
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 | 99.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.69% | 96.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 94.70% | 98.05% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.45% | 83.82% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.90% | 95.58% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.30% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.25% | 91.19% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 91.81% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.38% | 97.09% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 90.59% | 97.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.40% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.73% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.67% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.62% | 96.61% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.48% | 92.88% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.44% | 97.29% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.12% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.35% | 99.23% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.23% | 85.31% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 87.23% | 98.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.19% | 96.47% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 87.13% | 96.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.54% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.40% | 92.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.37% | 90.08% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.14% | 97.14% |
| CHEMBL3785 | Q8TDS4 | Hydroxycarboxylic acid receptor 2 | 85.81% | 94.05% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 85.62% | 96.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 85.04% | 89.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.00% | 89.00% |
| CHEMBL3784 | Q09472 | Histone acetyltransferase p300 | 84.93% | 93.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.59% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.44% | 94.73% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.38% | 95.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.22% | 89.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.39% | 90.71% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 82.78% | 96.28% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.92% | 97.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.88% | 98.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.74% | 96.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.68% | 91.24% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.91% | 94.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 80.76% | 96.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.57% | 93.56% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.19% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44233688 |
| LOTUS | LTS0151067 |
| wikiData | Q105123728 |