(4S,5S)-2-[[3-[[(3S)-3-acetamido-6-[[(3S)-3-amino-6-[[(4R)-4,6-diamino-2-oxohexyl]amino]hexanoyl]amino]hexanoyl]amino]-6-(carbamoyloxymethyl)-4,5-dihydroxyoxan-2-yl]amino]-5-[(S)-amino(hydroxy)methyl]-4,5-dihydro-1H-imidazole-4-carboxylic acid
| Internal ID | 1661fed0-54c2-4cb6-816d-7d131a92e816 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines |
| IUPAC Name | (4S,5S)-2-[[3-[[(3S)-3-acetamido-6-[[(3S)-3-amino-6-[[(4R)-4,6-diamino-2-oxohexyl]amino]hexanoyl]amino]hexanoyl]amino]-6-(carbamoyloxymethyl)-4,5-dihydroxyoxan-2-yl]amino]-5-[(S)-amino(hydroxy)methyl]-4,5-dihydro-1H-imidazole-4-carboxylic acid |
| SMILES (Canonical) | CC(=O)NC(CCCNC(=O)CC(CCCNCC(=O)CC(CCN)N)N)CC(=O)NC1C(C(C(OC1NC2=NC(C(N2)C(N)O)C(=O)O)COC(=O)N)O)O |
| SMILES (Isomeric) | CC(=O)N[C@@H](CCCNC(=O)C[C@H](CCCNCC(=O)C[C@@H](CCN)N)N)CC(=O)NC1C(C(C(OC1NC2=N[C@@H]([C@H](N2)[C@@H](N)O)C(=O)O)COC(=O)N)O)O |
| InChI | InChI=1S/C32H60N12O12/c1-15(45)40-18(5-3-9-39-21(47)11-16(34)4-2-8-38-13-19(46)10-17(35)6-7-33)12-22(48)41-25-27(50)26(49)20(14-55-31(37)54)56-29(25)44-32-42-23(28(36)51)24(43-32)30(52)53/h16-18,20,23-29,38,49-51H,2-14,33-36H2,1H3,(H2,37,54)(H,39,47)(H,40,45)(H,41,48)(H,52,53)(H2,42,43,44)/t16-,17+,18-,20?,23-,24-,25?,26?,27?,28-,29?/m0/s1 |
| InChI Key | PAPPNOZDLVVBMB-DMZWELIRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H60N12O12 |
| Molecular Weight | 804.90 g/mol |
| Exact Mass | 804.44536540 g/mol |
| Topological Polar Surface Area (TPSA) | 416.00 Ų |
| XlogP | -10.60 |
| Atomic LogP (AlogP) | -6.83 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 25 |
| There are no found synonyms. |
![2D Structure of (4S,5S)-2-[[3-[[(3S)-3-acetamido-6-[[(3S)-3-amino-6-[[(4R)-4,6-diamino-2-oxohexyl]amino]hexanoyl]amino]hexanoyl]amino]-6-(carbamoyloxymethyl)-4,5-dihydroxyoxan-2-yl]amino]-5-[(S)-amino(hydroxy)methyl]-4,5-dihydro-1H-imidazole-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d6a7fde0-854d-11ee-a9a9-e1d8528f1b86.jpg "2D Structure of (4S,5S)-2-[[3-[[(3S)-3-acetamido-6-[[(3S)-3-amino-6-[[(4R)-4,6-diamino-2-oxohexyl]amino]hexanoyl]amino]hexanoyl]amino]-6-(carbamoyloxymethyl)-4,5-dihydroxyoxan-2-yl]amino]-5-[(S)-amino(hydroxy)methyl]-4,5-dihydro-1H-imidazole-4-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7366 | 73.66% |
| Caco-2 | - | 0.8634 | 86.34% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4806 | 48.06% |
| OATP2B1 inhibitior | - | 0.7197 | 71.97% |
| OATP1B1 inhibitior | + | 0.8272 | 82.72% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6686 | 66.86% |
| P-glycoprotein inhibitior | + | 0.7359 | 73.59% |
| P-glycoprotein substrate | + | 0.7889 | 78.89% |
| CYP3A4 substrate | + | 0.7182 | 71.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8396 | 83.96% |
| CYP3A4 inhibition | - | 0.9822 | 98.22% |
| CYP2C9 inhibition | - | 0.9142 | 91.42% |
| CYP2C19 inhibition | - | 0.9077 | 90.77% |
| CYP2D6 inhibition | - | 0.9196 | 91.96% |
| CYP1A2 inhibition | - | 0.8809 | 88.09% |
| CYP2C8 inhibition | + | 0.6769 | 67.69% |
| CYP inhibitory promiscuity | - | 0.9922 | 99.22% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6072 | 60.72% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9020 | 90.20% |
| Skin irritation | - | 0.7600 | 76.00% |
| Skin corrosion | - | 0.9209 | 92.09% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3744 | 37.44% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5821 | 58.21% |
| skin sensitisation | - | 0.8188 | 81.88% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6006 | 60.06% |
| Acute Oral Toxicity (c) | III | 0.5459 | 54.59% |
| Estrogen receptor binding | + | 0.7924 | 79.24% |
| Androgen receptor binding | + | 0.5935 | 59.35% |
| Thyroid receptor binding | + | 0.5388 | 53.88% |
| Glucocorticoid receptor binding | + | 0.5663 | 56.63% |
| Aromatase binding | + | 0.6784 | 67.84% |
| PPAR gamma | + | 0.7087 | 70.87% |
| Honey bee toxicity | - | 0.7374 | 73.74% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.8704 | 87.04% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.49% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.47% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.15% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.04% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.70% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.72% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 96.00% | 97.21% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 92.57% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.54% | 99.23% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 89.11% | 96.28% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.37% | 89.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.09% | 90.08% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 88.08% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.25% | 98.05% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 86.56% | 82.86% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.35% | 95.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.28% | 85.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.12% | 96.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.05% | 95.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.87% | 98.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.69% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.52% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.25% | 94.73% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.61% | 95.64% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.69% | 92.32% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.10% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 82.02% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.96% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.60% | 90.17% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 81.43% | 97.03% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 81.43% | 96.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.38% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.96% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.47% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.12% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.08% | 95.56% |
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 | 162821141 |
| LOTUS | LTS0027263 |
| wikiData | Q105204666 |