[5-(3,6-diaminohexanoylamino)-3-hydroxy-2-(hydroxymethyl)-6-[(5-methyl-4-oxo-3a,6,7,7a-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl)amino]oxan-4-yl] carbamate
| Internal ID | bc22eefc-5785-48a0-926f-3b30e103d70a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines |
| IUPAC Name | [5-(3,6-diaminohexanoylamino)-3-hydroxy-2-(hydroxymethyl)-6-[(5-methyl-4-oxo-3a,6,7,7a-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl)amino]oxan-4-yl] carbamate |
| SMILES (Canonical) | CN1CCC2C(C1=O)N=C(N2)NC3C(C(C(C(O3)CO)O)OC(=O)N)NC(=O)CC(CCCN)N |
| SMILES (Isomeric) | CN1CCC2C(C1=O)N=C(N2)NC3C(C(C(C(O3)CO)O)OC(=O)N)NC(=O)CC(CCCN)N |
| InChI | InChI=1S/C20H36N8O7/c1-28-6-4-10-13(18(28)32)26-20(24-10)27-17-14(25-12(30)7-9(22)3-2-5-21)16(35-19(23)33)15(31)11(8-29)34-17/h9-11,13-17,29,31H,2-8,21-22H2,1H3,(H2,23,33)(H,25,30)(H2,24,26,27) |
| InChI Key | UPTGLQHELMHPNC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H36N8O7 |
| Molecular Weight | 500.50 g/mol |
| Exact Mass | 500.27069552 g/mol |
| Topological Polar Surface Area (TPSA) | 240.00 Ų |
| XlogP | -3.80 |
| Atomic LogP (AlogP) | -4.38 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 9 |
| DTXSID70908645 |
| 4H-Imidazo(4,5-c)pyridin-4-one, 1,3a,5,6,7,7a-hexahydro-2-((4-O-(aminocarbonyl)-2-deoxy-2-((3,6-diamino-1-oxohexyl)amino)-beta-D-gulopyranosyl)amino)-5-methyl-, (3aS-(2(R*),3a-alpha,7a-beta))- |
| 4H-Imidazo(4,5-c)pyridin-4-one, 2-((4-O-(aminocarbonyl)-2-deoxy-2-((3,6-diamino-1-oxohexyl)amino)-beta-D-gulopyranosyl)amino)-1,3a,5,6,7,7a-hexahydro-5-methyl-, (3aS-(2(R*),3aalpha,7abeta))- |
| 2-Deoxy-2-[(3,6-diamino-1-hydroxyhexylidene)amino]-3-O-[hydroxy(imino)methyl]-N-(5-methyl-4-oxo-3a,4,5,6,7,7a-hexahydro-3H-imidazo[4,5-c]pyridin-2-yl)hexopyranosylamine |
![2D Structure of [5-(3,6-diaminohexanoylamino)-3-hydroxy-2-(hydroxymethyl)-6-[(5-methyl-4-oxo-3a,6,7,7a-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl)amino]oxan-4-yl] carbamate](https://plantaedb.com/storage/docs/compounds/2023/11/079bf580-86d2-11ee-9638-2742ba35b155.jpg "2D Structure of [5-(3,6-diaminohexanoylamino)-3-hydroxy-2-(hydroxymethyl)-6-[(5-methyl-4-oxo-3a,6,7,7a-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl)amino]oxan-4-yl] carbamate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6871 | 68.71% |
| Caco-2 | - | 0.8578 | 85.78% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4405 | 44.05% |
| OATP2B1 inhibitior | - | 0.7153 | 71.53% |
| OATP1B1 inhibitior | + | 0.8618 | 86.18% |
| OATP1B3 inhibitior | + | 0.9349 | 93.49% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8086 | 80.86% |
| P-glycoprotein inhibitior | - | 0.5273 | 52.73% |
| P-glycoprotein substrate | + | 0.7483 | 74.83% |
| CYP3A4 substrate | + | 0.6906 | 69.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8078 | 80.78% |
| CYP3A4 inhibition | - | 0.9564 | 95.64% |
| CYP2C9 inhibition | - | 0.8602 | 86.02% |
| CYP2C19 inhibition | - | 0.8698 | 86.98% |
| CYP2D6 inhibition | - | 0.8826 | 88.26% |
| CYP1A2 inhibition | - | 0.8407 | 84.07% |
| CYP2C8 inhibition | - | 0.5821 | 58.21% |
| CYP inhibitory promiscuity | - | 0.9877 | 98.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5971 | 59.71% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.9600 | 96.00% |
| Skin irritation | - | 0.7512 | 75.12% |
| Skin corrosion | - | 0.9212 | 92.12% |
| Ames mutagenesis | - | 0.6670 | 66.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4830 | 48.30% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5277 | 52.77% |
| skin sensitisation | - | 0.8297 | 82.97% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.6848 | 68.48% |
| Acute Oral Toxicity (c) | III | 0.4935 | 49.35% |
| Estrogen receptor binding | + | 0.6194 | 61.94% |
| Androgen receptor binding | + | 0.6520 | 65.20% |
| Thyroid receptor binding | + | 0.5595 | 55.95% |
| Glucocorticoid receptor binding | + | 0.5892 | 58.92% |
| Aromatase binding | + | 0.6143 | 61.43% |
| PPAR gamma | + | 0.6217 | 62.17% |
| Honey bee toxicity | - | 0.8013 | 80.13% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 | 99.76% | 83.82% |
| CHEMBL204 | P00734 | Thrombin | 99.52% | 96.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.45% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.68% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.56% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.29% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.17% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.90% | 96.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.90% | 99.17% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 92.20% | 98.05% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 91.93% | 98.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.71% | 95.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.70% | 94.66% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 88.33% | 94.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.04% | 90.08% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.93% | 93.18% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.24% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.99% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.85% | 95.89% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 85.83% | 92.38% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.71% | 94.33% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 84.48% | 80.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.11% | 100.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 84.03% | 88.42% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.01% | 85.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.42% | 100.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 82.69% | 82.86% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.84% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.54% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.35% | 97.79% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.17% | 89.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.04% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.65% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.63% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.44% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.23% | 97.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 175953 |
| LOTUS | LTS0173462 |
| wikiData | Q82878076 |