5-Amino-2,5,6,7-tetradeoxy-N-(1-(3,4-dihydro-8-hydroxy-1-oxo-1H-2-benzopyran-3-yl)-3-methylbutyl)-2-methylheptonamide
| Internal ID | 28f3a31f-da8e-4a22-b896-4e7fc3562a9e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Delta amino acids and derivatives |
| IUPAC Name | 5-amino-3,4-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-methylheptanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34N2O6/c1-5-14(23)20(27)19(26)12(4)21(28)24-15(9-11(2)3)17-10-13-7-6-8-16(25)18(13)22(29)30-17/h6-8,11-12,14-15,17,19-20,25-27H,5,9-10,23H2,1-4H3,(H,24,28) |
| InChI Key | NGHPDQGNXFFIQH-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C22H34N2O6 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.24168681 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.10 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| 57765-71-6 |
| 5-amino-3,4-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-methylheptanamide |
| DTXSID801105986 |
| 5-Amino-2,5,6,7-tetradeoxy-N-(1-(3,4-dihydro-8-hydroxy-1-oxo-1H-2-benzopyran-3-yl)-3-methylbutyl)-2-methylheptonamide |
| 5-Amino-2,5,6,7-tetradeoxy-N-[1-(3,4-dihydro-8-hydroxy-1-oxo-1H-2-benzopyran-3-yl)-3-methylbutyl]-2-methylheptonamide |
| 5-amino-3,4-dihydroxy-N-(1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl)-2-methylheptanamide |
| RefChem:913238 |
| DTXCID201537652 |
| Antibiotic B-17 |
| Heptonamide, 5-amino-2,5,6,7-tetradeoxy-N-(1-(3,4-dihydro-8-hydroxy-1-oxo-1H-2-benzopyran-3-yl)-3-methylbutyl)-2-methyl- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7744 | 77.44% |
| Caco-2 | - | 0.6063 | 60.63% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4453 | 44.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9063 | 90.63% |
| OATP1B3 inhibitior | + | 0.9280 | 92.80% |
| MATE1 inhibitior | - | 0.9046 | 90.46% |
| OCT2 inhibitior | - | 0.9817 | 98.17% |
| BSEP inhibitior | - | 0.4553 | 45.53% |
| P-glycoprotein inhibitior | - | 0.7054 | 70.54% |
| P-glycoprotein substrate | + | 0.7672 | 76.72% |
| CYP3A4 substrate | + | 0.5980 | 59.80% |
| CYP2C9 substrate | - | 0.6124 | 61.24% |
| CYP2D6 substrate | - | 0.7913 | 79.13% |
| CYP3A4 inhibition | - | 0.9051 | 90.51% |
| CYP2C9 inhibition | - | 0.8580 | 85.80% |
| CYP2C19 inhibition | - | 0.8058 | 80.58% |
| CYP2D6 inhibition | - | 0.8938 | 89.38% |
| CYP1A2 inhibition | - | 0.7875 | 78.75% |
| CYP2C8 inhibition | - | 0.7942 | 79.42% |
| CYP inhibitory promiscuity | - | 0.9276 | 92.76% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5238 | 52.38% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9778 | 97.78% |
| Skin irritation | - | 0.8148 | 81.48% |
| Skin corrosion | - | 0.9415 | 94.15% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3592 | 35.92% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5318 | 53.18% |
| skin sensitisation | - | 0.8735 | 87.35% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.4848 | 48.48% |
| Acute Oral Toxicity (c) | III | 0.6094 | 60.94% |
| Estrogen receptor binding | + | 0.7223 | 72.23% |
| Androgen receptor binding | + | 0.5880 | 58.80% |
| Thyroid receptor binding | + | 0.6025 | 60.25% |
| Glucocorticoid receptor binding | + | 0.5981 | 59.81% |
| Aromatase binding | - | 0.5639 | 56.39% |
| PPAR gamma | + | 0.5631 | 56.31% |
| Honey bee toxicity | - | 0.9062 | 90.62% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.7739 | 77.39% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.18% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.68% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.06% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.63% | 93.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 94.49% | 83.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.07% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.93% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.24% | 95.56% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 92.32% | 98.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.34% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.07% | 94.73% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.02% | 99.35% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.12% | 99.23% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 87.72% | 96.76% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.42% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.45% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.28% | 97.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.85% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.37% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.36% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 82.22% | 97.50% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.56% | 96.37% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.52% | 99.17% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.65% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.45% | 100.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.39% | 80.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.31% | 96.95% |
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 | 171612 |
| LOTUS | LTS0128272 |
| wikiData | Q77561549 |