(2S,3R,4R)-4-amino-2,3-dihydroxy-N-[(1R)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]hexanediamide
| Internal ID | 95e2b487-16b8-4244-9a5b-7d380472d7e6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives |
| IUPAC Name | (2S,3R,4R)-4-amino-2,3-dihydroxy-N-[(1R)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]hexanediamide |
| SMILES (Canonical) | CC(C)CC(C1CC2=C(C(=CC=C2)O)C(=O)O1)NC(=O)C(C(C(CC(=O)N)N)O)O |
| SMILES (Isomeric) | CC(C)C[C@H]([C@@H]1CC2=C(C(=CC=C2)O)C(=O)O1)NC(=O)[C@H]([C@@H]([C@@H](CC(=O)N)N)O)O |
| InChI | InChI=1S/C20H29N3O7/c1-9(2)6-12(23-19(28)18(27)17(26)11(21)8-15(22)25)14-7-10-4-3-5-13(24)16(10)20(29)30-14/h3-5,9,11-12,14,17-18,24,26-27H,6-8,21H2,1-2H3,(H2,22,25)(H,23,28)/t11-,12-,14+,17-,18+/m1/s1 |
| InChI Key | DCPWYLSPIAHJFU-WFPSTGMVSA-N |
| Popularity | 0 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 | -0.10 |
| Atomic LogP (AlogP) | -1.07 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R)-4-amino-2,3-dihydroxy-N-[(1R)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]hexanediamide](https://plantaedb.com/storage/docs/compounds/2023/11/992a15c0-8663-11ee-80ed-8f38462da904.jpg "2D Structure of (2S,3R,4R)-4-amino-2,3-dihydroxy-N-[(1R)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]hexanediamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6722 | 67.22% |
| Caco-2 | - | 0.7612 | 76.12% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4138 | 41.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9051 | 90.51% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.9046 | 90.46% |
| OCT2 inhibitior | - | 0.9817 | 98.17% |
| BSEP inhibitior | - | 0.8729 | 87.29% |
| P-glycoprotein inhibitior | - | 0.6583 | 65.83% |
| P-glycoprotein substrate | + | 0.7764 | 77.64% |
| CYP3A4 substrate | + | 0.6311 | 63.11% |
| CYP2C9 substrate | - | 0.6334 | 63.34% |
| CYP2D6 substrate | - | 0.7952 | 79.52% |
| CYP3A4 inhibition | - | 0.9372 | 93.72% |
| CYP2C9 inhibition | - | 0.8905 | 89.05% |
| CYP2C19 inhibition | - | 0.8325 | 83.25% |
| CYP2D6 inhibition | - | 0.9005 | 90.05% |
| CYP1A2 inhibition | - | 0.7969 | 79.69% |
| CYP2C8 inhibition | - | 0.8027 | 80.27% |
| CYP inhibitory promiscuity | - | 0.9105 | 91.05% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5340 | 53.40% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9811 | 98.11% |
| Skin irritation | - | 0.8148 | 81.48% |
| Skin corrosion | - | 0.9437 | 94.37% |
| Ames mutagenesis | + | 0.5046 | 50.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6384 | 63.84% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8739 | 87.39% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5710 | 57.10% |
| Acute Oral Toxicity (c) | III | 0.5884 | 58.84% |
| Estrogen receptor binding | + | 0.7030 | 70.30% |
| Androgen receptor binding | + | 0.6033 | 60.33% |
| Thyroid receptor binding | - | 0.4938 | 49.38% |
| Glucocorticoid receptor binding | + | 0.6931 | 69.31% |
| Aromatase binding | - | 0.5614 | 56.14% |
| PPAR gamma | + | 0.6629 | 66.29% |
| Honey bee toxicity | - | 0.9137 | 91.37% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.7259 | 72.59% |
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 | 98.74% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.81% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.76% | 96.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 96.73% | 83.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.97% | 95.56% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 94.20% | 98.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.27% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.61% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.94% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.00% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.04% | 94.73% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.36% | 99.35% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.80% | 99.15% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.32% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.67% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.68% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.46% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.37% | 96.95% |
| CHEMBL5028 | O14672 | ADAM10 | 82.30% | 97.50% |
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 | 162944679 |
| LOTUS | LTS0085506 |
| wikiData | Q104975770 |