4,6,8-Decatrienamide, 3-hydroxy-N-(6-hydroxy-9-(8-hydroxy-1-(methoxymethyl)-5,7-dimethyl-3,6-dioxo-2-oxa-5-azaspiro(3.4)oct-8-yl)-9-methoxy-7-methyl-2,4-nonadienyl)-2,2,4-trimethyl-10-(2-methyl-5-oxazolyl)-
| Internal ID | 2265d29f-31ef-4a6e-87bc-d6dae8470aed |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (4Z,6Z,8E)-3-hydroxy-N-[(2E,4E)-6-hydroxy-9-[8-hydroxy-1-(methoxymethyl)-5,7-dimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dienyl]-2,2,4-trimethyl-10-(2-methyl-1,3-oxazol-5-yl)deca-4,6,8-trienamide |
| SMILES (Canonical) | CC1C(=O)N(C2(C1(C(CC(C)C(C=CC=CCNC(=O)C(C)(C)C(C(=CC=CC=CCC3=CN=C(O3)C)C)O)O)OC)O)C(OC2=O)COC)C |
| SMILES (Isomeric) | CC1C(=O)N(C2(C1(C(CC(C)C(/C=C/C=C/CNC(=O)C(C)(C)C(/C(=C\C=C/C=C/CC3=CN=C(O3)C)/C)O)O)OC)O)C(OC2=O)COC)C |
| InChI | InChI=1S/C38H55N3O10/c1-24(17-13-10-11-14-18-28-22-40-27(4)50-28)32(43)36(5,6)34(45)39-20-16-12-15-19-29(42)25(2)21-30(49-9)38(47)26(3)33(44)41(7)37(38)31(23-48-8)51-35(37)46/h10-17,19,22,25-26,29-32,42-43,47H,18,20-21,23H2,1-9H3,(H,39,45)/b13-10-,14-11+,16-12+,19-15+,24-17- |
| InChI Key | YVDZJJOFBCYWRE-HOJPSZRLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C38H55N3O10 |
| Molecular Weight | 713.90 g/mol |
| Exact Mass | 713.38874496 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 18 |
| 4,6,8-Decatrienamide, 3-hydroxy-N-(6-hydroxy-9-(8-hydroxy-1-(methoxymethyl)-5,7-dimethyl-3,6-dioxo-2-oxa-5-azaspiro(3.4)oct-8-yl)-9-methoxy-7-methyl-2,4-nonadienyl)-2,2,4-trimethyl-10-(2-methyl-5-oxazolyl)- |
| (4Z,6Z,8E)-3-hydroxy-N-[(2E,4E)-6-hydroxy-9-[5-hydroxy-1-(methoxymethyl)-6,8-dimethyl-3,7-dioxo-2-oxa-8-azaspiro[3.4]octan-5-yl]-9-methoxy-7-methyl-nona-2,4-dienyl]-2,2,4-trimethyl-10-(2-methyloxazol-5-yl)deca-4,6,8-trienamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6167 | 61.67% |
| Caco-2 | - | 0.8540 | 85.40% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.5308 | 53.08% |
| OATP2B1 inhibitior | + | 0.5762 | 57.62% |
| OATP1B1 inhibitior | + | 0.8090 | 80.90% |
| OATP1B3 inhibitior | + | 0.9282 | 92.82% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9647 | 96.47% |
| P-glycoprotein inhibitior | + | 0.7738 | 77.38% |
| P-glycoprotein substrate | + | 0.8709 | 87.09% |
| CYP3A4 substrate | + | 0.7261 | 72.61% |
| CYP2C9 substrate | - | 0.8056 | 80.56% |
| CYP2D6 substrate | - | 0.8773 | 87.73% |
| CYP3A4 inhibition | - | 0.9348 | 93.48% |
| CYP2C9 inhibition | - | 0.8248 | 82.48% |
| CYP2C19 inhibition | - | 0.7800 | 78.00% |
| CYP2D6 inhibition | - | 0.8924 | 89.24% |
| CYP1A2 inhibition | - | 0.8004 | 80.04% |
| CYP2C8 inhibition | + | 0.6998 | 69.98% |
| CYP inhibitory promiscuity | - | 0.9258 | 92.58% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.4601 | 46.01% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.9161 | 91.61% |
| Skin irritation | - | 0.7590 | 75.90% |
| Skin corrosion | - | 0.9178 | 91.78% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7743 | 77.43% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6253 | 62.53% |
| skin sensitisation | - | 0.8374 | 83.74% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8022 | 80.22% |
| Acute Oral Toxicity (c) | III | 0.5769 | 57.69% |
| Estrogen receptor binding | + | 0.8153 | 81.53% |
| Androgen receptor binding | + | 0.7057 | 70.57% |
| Thyroid receptor binding | + | 0.6275 | 62.75% |
| Glucocorticoid receptor binding | + | 0.7174 | 71.74% |
| Aromatase binding | + | 0.6058 | 60.58% |
| PPAR gamma | + | 0.7504 | 75.04% |
| Honey bee toxicity | - | 0.6567 | 65.67% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.4228 | 42.28% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.07% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.33% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.30% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.19% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.23% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.26% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.87% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.57% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.90% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.20% | 90.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.38% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.65% | 96.47% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.45% | 91.07% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.82% | 95.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.73% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.69% | 94.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.22% | 94.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.86% | 95.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.28% | 94.42% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.24% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.88% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.76% | 93.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.40% | 94.73% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.33% | 92.29% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.15% | 97.53% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.00% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.52% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.27% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.81% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.43% | 97.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.42% | 100.00% |
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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| There are no matching plants. |
| PubChem | 6473858 |
| LOTUS | LTS0011943 |
| wikiData | Q105365251 |