5-amino-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide
| Internal ID | b4bcb3fa-e52e-4dcd-bcd6-32603069a6fd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides |
| IUPAC Name | 5-amino-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H29N3O7/c1-9(2)6-12(23-19(28)17(26)14(25)8-11(21)18(22)27)15-7-10-4-3-5-13(24)16(10)20(29)30-15/h3-5,9,11-12,14-15,17,24-26H,6-8,21H2,1-2H3,(H2,22,27)(H,23,28) |
| InChI Key | LNIUBVSXHPTWQQ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H29N3O7 |
| Molecular Weight | 423.50 g/mol |
| Exact Mass | 423.20055027 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | -1.07 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 5-amino-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide](https://plantaedb.com/storage/docs/compounds/2023/11/5-amino-23-dihydroxy-n-1-8-hydroxy-1-oxo-34-dihydroisochromen-3-yl-3-methylbutylhexanediamide.jpg "2D Structure of 5-amino-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7149 | 71.49% |
| Caco-2 | - | 0.7666 | 76.66% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Nucleus | 0.4398 | 43.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9033 | 90.33% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.8846 | 88.46% |
| OCT2 inhibitior | - | 0.9817 | 98.17% |
| BSEP inhibitior | - | 0.7283 | 72.83% |
| P-glycoprotein inhibitior | - | 0.6626 | 66.26% |
| P-glycoprotein substrate | + | 0.7353 | 73.53% |
| CYP3A4 substrate | + | 0.6012 | 60.12% |
| CYP2C9 substrate | - | 0.6232 | 62.32% |
| CYP2D6 substrate | - | 0.8096 | 80.96% |
| CYP3A4 inhibition | - | 0.9472 | 94.72% |
| CYP2C9 inhibition | - | 0.9112 | 91.12% |
| CYP2C19 inhibition | - | 0.8288 | 82.88% |
| CYP2D6 inhibition | - | 0.8807 | 88.07% |
| CYP1A2 inhibition | - | 0.8012 | 80.12% |
| CYP2C8 inhibition | - | 0.8203 | 82.03% |
| CYP inhibitory promiscuity | - | 0.9242 | 92.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5478 | 54.78% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9773 | 97.73% |
| Skin irritation | - | 0.8075 | 80.75% |
| Skin corrosion | - | 0.9424 | 94.24% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6419 | 64.19% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8737 | 87.37% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7331 | 73.31% |
| Acute Oral Toxicity (c) | III | 0.6153 | 61.53% |
| Estrogen receptor binding | + | 0.7660 | 76.60% |
| Androgen receptor binding | + | 0.6765 | 67.65% |
| Thyroid receptor binding | + | 0.5386 | 53.86% |
| Glucocorticoid receptor binding | + | 0.7099 | 70.99% |
| Aromatase binding | - | 0.5542 | 55.42% |
| PPAR gamma | + | 0.5838 | 58.38% |
| Honey bee toxicity | - | 0.9135 | 91.35% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.6878 | 68.78% |
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 | 98.67% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.55% | 91.11% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 97.54% | 83.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.02% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.21% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.54% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.18% | 93.56% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 91.98% | 98.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.24% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.20% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.97% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.88% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.88% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.79% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.56% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.26% | 99.15% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.45% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.47% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.47% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.29% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 80.47% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.41% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.11% | 98.75% |
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 | 54262 |
| LOTUS | LTS0175851 |
| wikiData | Q105154350 |