[4-Acetyloxy-1-[ormyl(methyl)amino]-11-(16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl)-10-methoxy-3,5,9-trimethylundec-1-en-6-yl] 2,3-dimethoxypropanoate
| Internal ID | 8f0e67ac-c8a4-4db2-9ebf-062123e46dac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [4-acetyloxy-1-[formyl(methyl)amino]-11-(16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl)-10-methoxy-3,5,9-trimethylundec-1-en-6-yl] 2,3-dimethoxypropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H74N4O17/c1-30(19-20-42(73-52(62)45(66-11)28-63-8)34(5)48(71-35(6)58)31(2)21-22-56(7)29-57)43(65-10)24-44-33(4)41(64-9)17-14-18-46-53-38(26-68-46)50-55-39(27-70-50)51-54-37(25-69-51)49(67-12)32(3)40(60)16-13-15-36(59)23-47(61)72-44/h13-14,16,18,21-22,25-27,29-34,36,41-45,48-49,59H,15,17,19-20,23-24,28H2,1-12H3 |
| InChI Key | ZYDMLFOHENLMIN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H74N4O17 |
| Molecular Weight | 1027.20 g/mol |
| Exact Mass | 1026.50489690 g/mol |
| Topological Polar Surface Area (TPSA) | 261.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 6.75 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 21 |
| [4-acetyloxy-1-[ormyl(methyl)amino]-11-(16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl)-10-methoxy-3,5,9-trimethylundec-1-en-6-yl] 2,3-dimethoxypropanoate |
![2D Structure of [4-Acetyloxy-1-[ormyl(methyl)amino]-11-(16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl)-10-methoxy-3,5,9-trimethylundec-1-en-6-yl] 2,3-dimethoxypropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/mycalolide-b.jpg "2D Structure of [4-Acetyloxy-1-[ormyl(methyl)amino]-11-(16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl)-10-methoxy-3,5,9-trimethylundec-1-en-6-yl] 2,3-dimethoxypropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8442 | 84.42% |
| Caco-2 | - | 0.8607 | 86.07% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4304 | 43.04% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8076 | 80.76% |
| OATP1B3 inhibitior | + | 0.9158 | 91.58% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9892 | 98.92% |
| P-glycoprotein inhibitior | + | 0.7574 | 75.74% |
| P-glycoprotein substrate | + | 0.8197 | 81.97% |
| CYP3A4 substrate | + | 0.7456 | 74.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8837 | 88.37% |
| CYP3A4 inhibition | - | 0.7514 | 75.14% |
| CYP2C9 inhibition | - | 0.8995 | 89.95% |
| CYP2C19 inhibition | - | 0.9032 | 90.32% |
| CYP2D6 inhibition | - | 0.9229 | 92.29% |
| CYP1A2 inhibition | - | 0.8619 | 86.19% |
| CYP2C8 inhibition | + | 0.7852 | 78.52% |
| CYP inhibitory promiscuity | - | 0.9726 | 97.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5311 | 53.11% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9007 | 90.07% |
| Skin irritation | - | 0.7822 | 78.22% |
| Skin corrosion | - | 0.9372 | 93.72% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7295 | 72.95% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5483 | 54.83% |
| skin sensitisation | - | 0.8740 | 87.40% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4681 | 46.81% |
| Acute Oral Toxicity (c) | III | 0.6932 | 69.32% |
| Estrogen receptor binding | + | 0.7876 | 78.76% |
| Androgen receptor binding | + | 0.7712 | 77.12% |
| Thyroid receptor binding | + | 0.6321 | 63.21% |
| Glucocorticoid receptor binding | + | 0.7864 | 78.64% |
| Aromatase binding | + | 0.6152 | 61.52% |
| PPAR gamma | + | 0.8065 | 80.65% |
| Honey bee toxicity | - | 0.6299 | 62.99% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7820 | 78.20% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.46% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.22% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.90% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.59% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.87% | 91.11% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 94.84% | 89.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.00% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.22% | 94.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.07% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.26% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.93% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.28% | 93.56% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 86.85% | 98.57% |
| CHEMBL3891 | P07384 | Calpain 1 | 86.51% | 93.04% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 86.19% | 89.44% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.11% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.68% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.31% | 95.89% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 84.13% | 96.76% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.12% | 87.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.95% | 90.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.90% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.58% | 89.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.39% | 95.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.62% | 93.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.29% | 96.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.12% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.11% | 95.89% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.10% | 92.98% |
| CHEMBL5028 | O14672 | ADAM10 | 80.93% | 97.50% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.74% | 92.29% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.63% | 96.37% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.46% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 4267 |
| LOTUS | LTS0231543 |
| wikiData | Q105386025 |