methyl N-[(E,5R)-5-[4-hydroxy-5-[(2E,4E,8R,9Z,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate
| Internal ID | 683e01e9-f841-480f-9a7b-290117ea28b8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones |
| IUPAC Name | methyl N-[(E,5R)-5-[4-hydroxy-5-[(2E,4E,8R,9Z,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate |
| SMILES (Canonical) | CC=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) | C/C=C/C/C=C(/C)\[C@@H](CC/C(=C/C=C(\C)/C(=O)C1=C(C=C(OC1=O)[C@H](C)CC/C=C/NC(=O)OC)O)/C)O |
| InChI | InChI=1S/C30H41NO7/c1-7-8-9-12-21(3)24(32)17-15-20(2)14-16-23(5)28(34)27-25(33)19-26(38-29(27)35)22(4)13-10-11-18-31-30(36)37-6/h7-8,11-12,14,16,18-19,22,24,32-33H,9-10,13,15,17H2,1-6H3,(H,31,36)/b8-7+,18-11+,20-14+,21-12-,23-16+/t22-,24-/m1/s1 |
| InChI Key | FPBHSTHTCPCNBS-FHNJZRETSA-N |
| Popularity | 21 references in papers |
| Molecular Formula | C30H41NO7 |
| Molecular Weight | 527.60 g/mol |
| Exact Mass | 527.28830265 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.23 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 14 |
| SCHEMBL15506071 |
| HY-N11622 |
| TN7659 |
| CS-0653719 |
| Methyl [(1E,5R)-5-{4-hydroxy-3-[(2E,4E,8R,9Z,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-2-oxo-2H-pyran-6-yl}hex-1-en-1-yl]carbamate |
![2D Structure of methyl N-[(E,5R)-5-[4-hydroxy-5-[(2E,4E,8R,9Z,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate](https://plantaedb.com/storage/docs/compounds/2023/11/9ad21bb0-8651-11ee-ba13-afc5495c607d.jpg "2D Structure of methyl N-[(E,5R)-5-[4-hydroxy-5-[(2E,4E,8R,9Z,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9454 | 94.54% |
| Caco-2 | - | 0.7428 | 74.28% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7460 | 74.60% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8092 | 80.92% |
| OATP1B3 inhibitior | + | 0.9174 | 91.74% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | + | 0.9832 | 98.32% |
| P-glycoprotein inhibitior | + | 0.8341 | 83.41% |
| P-glycoprotein substrate | + | 0.5455 | 54.55% |
| CYP3A4 substrate | + | 0.6514 | 65.14% |
| CYP2C9 substrate | + | 0.8061 | 80.61% |
| CYP2D6 substrate | - | 0.8714 | 87.14% |
| CYP3A4 inhibition | + | 0.7015 | 70.15% |
| CYP2C9 inhibition | - | 0.7077 | 70.77% |
| CYP2C19 inhibition | - | 0.6561 | 65.61% |
| CYP2D6 inhibition | - | 0.8567 | 85.67% |
| CYP1A2 inhibition | - | 0.6009 | 60.09% |
| CYP2C8 inhibition | + | 0.5201 | 52.01% |
| CYP inhibitory promiscuity | - | 0.6853 | 68.53% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8743 | 87.43% |
| Carcinogenicity (trinary) | Non-required | 0.6499 | 64.99% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9423 | 94.23% |
| Skin irritation | - | 0.7825 | 78.25% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7923 | 79.23% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8599 | 85.99% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7802 | 78.02% |
| Acute Oral Toxicity (c) | III | 0.4281 | 42.81% |
| Estrogen receptor binding | + | 0.7075 | 70.75% |
| Androgen receptor binding | + | 0.7299 | 72.99% |
| Thyroid receptor binding | + | 0.5321 | 53.21% |
| Glucocorticoid receptor binding | + | 0.7001 | 70.01% |
| Aromatase binding | + | 0.5598 | 55.98% |
| PPAR gamma | + | 0.6595 | 65.95% |
| Honey bee toxicity | - | 0.7674 | 76.74% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9714 | 97.14% |
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 | 99.35% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.48% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.35% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.79% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.27% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.06% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.43% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.70% | 92.88% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.48% | 97.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.49% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.55% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.73% | 96.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.60% | 95.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.40% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.25% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.14% | 91.07% |
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 | 136230113 |
| LOTUS | LTS0235544 |
| wikiData | Q104999065 |