methyl N-[5-[4-hydroxy-5-(8-hydroxy-2,5,9-trimethylpentadeca-2,4,9,12-tetraenoyl)-6-oxopyran-2-yl]hex-1-enyl]carbamate
| Internal ID | 4b5e7e8e-0ffe-48fb-a63a-a891b049db62 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones |
| IUPAC Name | methyl N-[5-[4-hydroxy-5-(8-hydroxy-2,5,9-trimethylpentadeca-2,4,9,12-tetraenoyl)-6-oxopyran-2-yl]hex-1-enyl]carbamate |
| SMILES (Canonical) | CCC=CCC=C(C)C(CCC(=CC=C(C)C(=O)C1=C(C=C(OC1=O)C(C)CCC=CNC(=O)OC)O)C)O |
| SMILES (Isomeric) | CCC=CCC=C(C)C(CCC(=CC=C(C)C(=O)C1=C(C=C(OC1=O)C(C)CCC=CNC(=O)OC)O)C)O |
| InChI | InChI=1S/C31H43NO7/c1-7-8-9-10-13-22(3)25(33)18-16-21(2)15-17-24(5)29(35)28-26(34)20-27(39-30(28)36)23(4)14-11-12-19-32-31(37)38-6/h8-9,12-13,15,17,19-20,23,25,33-34H,7,10-11,14,16,18H2,1-6H3,(H,32,37) |
| InChI Key | XWTHWSMCSBXZRJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H43NO7 |
| Molecular Weight | 541.70 g/mol |
| Exact Mass | 541.30395271 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 6.62 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of methyl N-[5-[4-hydroxy-5-(8-hydroxy-2,5,9-trimethylpentadeca-2,4,9,12-tetraenoyl)-6-oxopyran-2-yl]hex-1-enyl]carbamate](https://plantaedb.com/storage/docs/compounds/2023/11/f00b9bf0-868e-11ee-b571-ef97310d1465.jpg "2D Structure of methyl N-[5-[4-hydroxy-5-(8-hydroxy-2,5,9-trimethylpentadeca-2,4,9,12-tetraenoyl)-6-oxopyran-2-yl]hex-1-enyl]carbamate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9713 | 97.13% |
| Caco-2 | - | 0.7604 | 76.04% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7516 | 75.16% |
| OATP2B1 inhibitior | - | 0.7145 | 71.45% |
| OATP1B1 inhibitior | + | 0.8038 | 80.38% |
| OATP1B3 inhibitior | + | 0.9189 | 91.89% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8822 | 88.22% |
| BSEP inhibitior | + | 0.9862 | 98.62% |
| P-glycoprotein inhibitior | + | 0.8447 | 84.47% |
| P-glycoprotein substrate | + | 0.5695 | 56.95% |
| CYP3A4 substrate | + | 0.6548 | 65.48% |
| CYP2C9 substrate | + | 0.8061 | 80.61% |
| CYP2D6 substrate | - | 0.8714 | 87.14% |
| CYP3A4 inhibition | + | 0.8866 | 88.66% |
| CYP2C9 inhibition | - | 0.6909 | 69.09% |
| CYP2C19 inhibition | - | 0.5777 | 57.77% |
| CYP2D6 inhibition | - | 0.8431 | 84.31% |
| CYP1A2 inhibition | - | 0.5717 | 57.17% |
| CYP2C8 inhibition | + | 0.5728 | 57.28% |
| CYP inhibitory promiscuity | - | 0.6116 | 61.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8715 | 87.15% |
| Carcinogenicity (trinary) | Non-required | 0.6582 | 65.82% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9402 | 94.02% |
| Skin irritation | - | 0.7837 | 78.37% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7962 | 79.62% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6425 | 64.25% |
| skin sensitisation | - | 0.8551 | 85.51% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8617 | 86.17% |
| Acute Oral Toxicity (c) | III | 0.4624 | 46.24% |
| Estrogen receptor binding | + | 0.7543 | 75.43% |
| Androgen receptor binding | + | 0.7107 | 71.07% |
| Thyroid receptor binding | + | 0.5434 | 54.34% |
| Glucocorticoid receptor binding | + | 0.6948 | 69.48% |
| Aromatase binding | + | 0.5290 | 52.90% |
| PPAR gamma | + | 0.6554 | 65.54% |
| Honey bee toxicity | - | 0.7943 | 79.43% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9918 | 99.18% |
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 | 98.96% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.98% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.75% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.53% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.12% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.84% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.70% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.74% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.70% | 97.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.03% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.63% | 96.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.07% | 95.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.24% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.53% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.47% | 91.07% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.36% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163030137 |
| LOTUS | LTS0023898 |
| wikiData | Q105343762 |