N-acetyl-streptothricin D acid
| Internal ID | 447e8816-7aab-44a4-855a-25ab1fbd24e0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines |
| IUPAC Name | (4S,5S)-2-[[3-[[3-acetamido-6-[[3-amino-6-(3,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-5-carbamoyloxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-5-[(1R)-2-amino-1-hydroxyethyl]-4,5-dihydro-1H-imidazole-4-carboxylic acid |
| SMILES (Canonical) | CC(=O)NC(CCCNC(=O)CC(CCCNC(=O)CC(CCCN)N)N)CC(=O)NC1C(C(C(OC1NC2=NC(C(N2)C(CN)O)C(=O)O)CO)OC(=O)N)O |
| SMILES (Isomeric) | CC(=O)NC(CCCNC(=O)CC(CCCNC(=O)CC(CCCN)N)N)CC(=O)NC1C(C(C(OC1NC2=N[C@@H]([C@H](N2)[C@@H](CN)O)C(=O)O)CO)OC(=O)N)O |
| InChI | InChI=1S/C33H62N12O12/c1-16(47)41-19(7-4-10-40-23(50)12-18(37)6-3-9-39-22(49)11-17(36)5-2-8-34)13-24(51)42-27-28(52)29(57-32(38)55)21(15-46)56-30(27)45-33-43-25(20(48)14-35)26(44-33)31(53)54/h17-21,25-30,46,48,52H,2-15,34-37H2,1H3,(H2,38,55)(H,39,49)(H,40,50)(H,41,47)(H,42,51)(H,53,54)(H2,43,44,45)/t17?,18?,19?,20-,21?,25-,26+,27?,28?,29?,30?/m1/s1 |
| InChI Key | JAVLRUXTMWRPQN-DZQBZNCESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H62N12O12 |
| Molecular Weight | 818.90 g/mol |
| Exact Mass | 818.46101546 g/mol |
| Topological Polar Surface Area (TPSA) | 416.00 Ų |
| XlogP | -10.30 |
| Atomic LogP (AlogP) | -6.44 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 25 |
| (4S,5S)-2-[[3-[[3-acetamido-6-[[3-amino-6-(3,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-5-carbamoyloxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-5-[(1R)-2-amino-1-hydroxyethyl]-4,5-dihydro-1H-imidazole-4-carboxylic acid |
| (4S,5S)-2-((3-((3-acetamido-6-((3-amino-6-(3,6-diaminohexanoylamino)hexanoyl)amino)hexanoyl)amino)-5-carbamoyloxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)amino)-5-((1R)-2-amino-1-hydroxyethyl)-4,5-dihydro-1H-imidazole-4-carboxylic acid |
| (4S,5S)-4-((1R)-2-Amino-1-hydroxyethyl)-2-((3-((6-((3-amino-6-((3,6-diamino-1-hydroxyhexylidene)amino)-1-hydroxyhexylidene)amino)-1-hydroxy-3-((1-hydroxyethylidene)amino)hexylidene)amino)-4-hydroxy-5-(C-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)oxan-2-yl)amino)-4,5-dihydro-1H-imidazole-5-carboxylate |
| (4S,5S)-4-[(1R)-2-Amino-1-hydroxyethyl]-2-[(3-{[6-({3-amino-6-[(3,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxyhexylidene}amino)-1-hydroxy-3-[(1-hydroxyethylidene)amino]hexylidene]amino}-4-hydroxy-5-(C-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)oxan-2-yl)amino]-4,5-dihydro-1H-imidazole-5-carboxylate |
| RefChem:162671 |
| CHEBI:224740 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7768 | 77.68% |
| Caco-2 | - | 0.8614 | 86.14% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5219 | 52.19% |
| OATP2B1 inhibitior | - | 0.7205 | 72.05% |
| OATP1B1 inhibitior | + | 0.8405 | 84.05% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6456 | 64.56% |
| P-glycoprotein inhibitior | + | 0.7361 | 73.61% |
| P-glycoprotein substrate | + | 0.7993 | 79.93% |
| CYP3A4 substrate | + | 0.7109 | 71.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8283 | 82.83% |
| CYP3A4 inhibition | - | 0.9769 | 97.69% |
| CYP2C9 inhibition | - | 0.9175 | 91.75% |
| CYP2C19 inhibition | - | 0.9107 | 91.07% |
| CYP2D6 inhibition | - | 0.9243 | 92.43% |
| CYP1A2 inhibition | - | 0.8872 | 88.72% |
| CYP2C8 inhibition | + | 0.6330 | 63.30% |
| CYP inhibitory promiscuity | - | 0.9873 | 98.73% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6138 | 61.38% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9010 | 90.10% |
| Skin irritation | - | 0.7610 | 76.10% |
| Skin corrosion | - | 0.9222 | 92.22% |
| Ames mutagenesis | - | 0.6134 | 61.34% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4475 | 44.75% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.7496 | 74.96% |
| skin sensitisation | - | 0.8165 | 81.65% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5829 | 58.29% |
| Acute Oral Toxicity (c) | III | 0.5513 | 55.13% |
| Estrogen receptor binding | + | 0.7805 | 78.05% |
| Androgen receptor binding | + | 0.6784 | 67.84% |
| Thyroid receptor binding | + | 0.5166 | 51.66% |
| Glucocorticoid receptor binding | + | 0.5910 | 59.10% |
| Aromatase binding | + | 0.6754 | 67.54% |
| PPAR gamma | + | 0.7075 | 70.75% |
| Honey bee toxicity | - | 0.6967 | 69.67% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.8384 | 83.84% |
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 | 99.90% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.49% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.59% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.34% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.46% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.15% | 94.45% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 94.13% | 98.05% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.95% | 96.21% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 92.02% | 96.28% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.07% | 97.21% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 90.90% | 85.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.31% | 89.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.84% | 96.90% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 88.43% | 100.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 88.25% | 82.86% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.23% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.93% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.91% | 94.73% |
| CHEMBL3776 | Q14790 | Caspase-8 | 86.72% | 97.06% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.71% | 97.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.20% | 98.33% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.25% | 93.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.52% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.38% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.17% | 95.50% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.06% | 90.20% |
| CHEMBL5028 | O14672 | ADAM10 | 82.98% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.48% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.36% | 100.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.19% | 92.32% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.13% | 93.18% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.76% | 96.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.50% | 95.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.53% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587796 |
| LOTUS | LTS0055097 |
| wikiData | Q77574284 |