(Z)-N-[2-[[(2R,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]-14-methylpentadec-9-enamide
| Internal ID | 91914b66-f30c-4d85-a7c3-30180e8eb8dd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | (Z)-N-[2-[[(2R,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]-14-methylpentadec-9-enamide |
| SMILES (Canonical) | CC(C)CCCC=CCCCCCCCC(=O)NCC(=O)NC1C(C(C(OC1C(CO)O)NC2=NC=NC3=C2NC=N3)O)O |
| SMILES (Isomeric) | CC(C)CCC/C=C\CCCCCCCC(=O)NCC(=O)N[C@@H]1[C@H]([C@H](C(O[C@H]1[C@H](CO)O)NC2=NC=NC3=C2NC=N3)O)O |
| InChI | InChI=1S/C30H49N7O7/c1-19(2)13-11-9-7-5-3-4-6-8-10-12-14-21(40)31-15-22(41)36-23-25(42)26(43)30(44-27(23)20(39)16-38)37-29-24-28(33-17-32-24)34-18-35-29/h5,7,17-20,23,25-27,30,38-39,42-43H,3-4,6,8-16H2,1-2H3,(H,31,40)(H,36,41)(H2,32,33,34,35,37)/b7-5-/t20-,23+,25+,26+,27-,30?/m0/s1 |
| InChI Key | MHXSLJSEZYHPNN-TYCKKTRZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H49N7O7 |
| Molecular Weight | 619.80 g/mol |
| Exact Mass | 619.36934693 g/mol |
| Topological Polar Surface Area (TPSA) | 215.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 1.28 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of (Z)-N-[2-[[(2R,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]-14-methylpentadec-9-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/06e8a2d0-8572-11ee-b4e8-81ccdfc78542.jpg "2D Structure of (Z)-N-[2-[[(2R,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]-14-methylpentadec-9-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9446 | 94.46% |
| Caco-2 | - | 0.8739 | 87.39% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.3466 | 34.66% |
| OATP2B1 inhibitior | + | 0.5723 | 57.23% |
| OATP1B1 inhibitior | + | 0.8493 | 84.93% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.9035 | 90.35% |
| OCT2 inhibitior | - | 0.9037 | 90.37% |
| BSEP inhibitior | + | 0.8354 | 83.54% |
| P-glycoprotein inhibitior | + | 0.6920 | 69.20% |
| P-glycoprotein substrate | + | 0.6213 | 62.13% |
| CYP3A4 substrate | + | 0.6734 | 67.34% |
| CYP2C9 substrate | - | 0.8020 | 80.20% |
| CYP2D6 substrate | - | 0.8589 | 85.89% |
| CYP3A4 inhibition | - | 0.8834 | 88.34% |
| CYP2C9 inhibition | - | 0.8573 | 85.73% |
| CYP2C19 inhibition | - | 0.8472 | 84.72% |
| CYP2D6 inhibition | - | 0.9297 | 92.97% |
| CYP1A2 inhibition | - | 0.9243 | 92.43% |
| CYP2C8 inhibition | + | 0.5431 | 54.31% |
| CYP inhibitory promiscuity | - | 0.9241 | 92.41% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6178 | 61.78% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9256 | 92.56% |
| Skin irritation | - | 0.7653 | 76.53% |
| Skin corrosion | - | 0.9309 | 93.09% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6225 | 62.25% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5896 | 58.96% |
| skin sensitisation | - | 0.8644 | 86.44% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.9262 | 92.62% |
| Acute Oral Toxicity (c) | III | 0.6277 | 62.77% |
| Estrogen receptor binding | + | 0.6907 | 69.07% |
| Androgen receptor binding | + | 0.6208 | 62.08% |
| Thyroid receptor binding | + | 0.5217 | 52.17% |
| Glucocorticoid receptor binding | + | 0.5591 | 55.91% |
| Aromatase binding | + | 0.6289 | 62.89% |
| PPAR gamma | + | 0.6466 | 64.66% |
| Honey bee toxicity | - | 0.8374 | 83.74% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6013 | 60.13% |
| Fish aquatic toxicity | + | 0.8557 | 85.57% |
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 | 99.08% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.96% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.51% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.38% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.11% | 89.63% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.78% | 83.82% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.33% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.71% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.14% | 99.23% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.97% | 93.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.90% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.00% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.46% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.18% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.03% | 89.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 89.84% | 98.05% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.18% | 95.71% |
| CHEMBL290 | Q13370 | Phosphodiesterase 3B | 88.00% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.82% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.95% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.77% | 96.90% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.44% | 92.29% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.40% | 95.89% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.96% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.75% | 93.56% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 81.05% | 93.85% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.02% | 94.33% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.76% | 96.37% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.61% | 90.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.60% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.36% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.03% | 95.56% |
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compound!
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| PubChem | 139588320 |
| LOTUS | LTS0098146 |
| wikiData | Q105164378 |