(Z)-N-[(E,2S,3R,15R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetracos-15-enamide
| Internal ID | 1e4d2c33-7c32-44fa-a993-da582d896ad8 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (Z)-N-[(E,2S,3R,15R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetracos-15-enamide |
| SMILES (Canonical) | CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCCCCCCCCC(C)CC)O |
| SMILES (Isomeric) | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCC[C@H](C)CC)O |
| InChI | InChI=1S/C48H91NO8/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-44(52)49-41(39-56-48-47(55)46(54)45(53)43(38-50)57-48)42(51)36-33-30-27-24-22-23-26-29-32-35-40(3)5-2/h12-13,33,36,40-43,45-48,50-51,53-55H,4-11,14-32,34-35,37-39H2,1-3H3,(H,49,52)/b13-12-,36-33+/t40-,41+,42-,43-,45-,46+,47-,48-/m1/s1 |
| InChI Key | ROCWDIJUHCATLK-ICKTWSAASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H91NO8 |
| Molecular Weight | 810.20 g/mol |
| Exact Mass | 809.67446886 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 14.40 |
| Atomic LogP (AlogP) | 10.14 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 39 |
| There are no found synonyms. |
![2D Structure of (Z)-N-[(E,2S,3R,15R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetracos-15-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/313684a0-7eda-11ee-8f65-6d37bd028c07.jpg "2D Structure of (Z)-N-[(E,2S,3R,15R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetracos-15-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5579 | 55.79% |
| Caco-2 | - | 0.8569 | 85.69% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7374 | 73.74% |
| OATP2B1 inhibitior | - | 0.5667 | 56.67% |
| OATP1B1 inhibitior | + | 0.8027 | 80.27% |
| OATP1B3 inhibitior | + | 0.9155 | 91.55% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8821 | 88.21% |
| P-glycoprotein inhibitior | + | 0.7060 | 70.60% |
| P-glycoprotein substrate | - | 0.5936 | 59.36% |
| CYP3A4 substrate | + | 0.6561 | 65.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8739 | 87.39% |
| CYP3A4 inhibition | - | 0.5284 | 52.84% |
| CYP2C9 inhibition | - | 0.9197 | 91.97% |
| CYP2C19 inhibition | - | 0.8796 | 87.96% |
| CYP2D6 inhibition | - | 0.8274 | 82.74% |
| CYP1A2 inhibition | - | 0.8911 | 89.11% |
| CYP2C8 inhibition | - | 0.6031 | 60.31% |
| CYP inhibitory promiscuity | - | 0.8725 | 87.25% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6923 | 69.23% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9097 | 90.97% |
| Skin irritation | - | 0.7561 | 75.61% |
| Skin corrosion | - | 0.9540 | 95.40% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7758 | 77.58% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.8500 | 85.00% |
| skin sensitisation | - | 0.8830 | 88.30% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6765 | 67.65% |
| Estrogen receptor binding | + | 0.7939 | 79.39% |
| Androgen receptor binding | - | 0.5907 | 59.07% |
| Thyroid receptor binding | - | 0.6096 | 60.96% |
| Glucocorticoid receptor binding | + | 0.5697 | 56.97% |
| Aromatase binding | + | 0.5842 | 58.42% |
| PPAR gamma | + | 0.6167 | 61.67% |
| Honey bee toxicity | - | 0.8618 | 86.18% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5066 | 50.66% |
| Fish aquatic toxicity | - | 0.4132 | 41.32% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.31% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.26% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.91% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.11% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.96% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.19% | 92.86% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.05% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.23% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 95.10% | 92.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.12% | 96.47% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.36% | 85.94% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.11% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.52% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.13% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.09% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.76% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 89.60% | 82.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.59% | 91.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.38% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.18% | 90.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.00% | 94.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.68% | 92.88% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 86.62% | 92.32% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.91% | 95.71% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.90% | 95.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.66% | 91.81% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.06% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.94% | 96.61% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.77% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.48% | 96.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.51% | 97.47% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.33% | 89.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.22% | 96.90% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.04% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.66% | 90.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.38% | 98.75% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.19% | 98.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.18% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.12% | 95.50% |
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 | 162911016 |
| LOTUS | LTS0127049 |
| wikiData | Q104665433 |