4,5-Diacetamido-6-hydroxy-3-(3,4,5-triacetamidooxan-2-yl)oxyoxane-2-carboxamide
| Internal ID | 3ba074b5-8b49-4aa1-87c7-f901b9e9fa45 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives |
| IUPAC Name | 4,5-diacetamido-6-hydroxy-3-(3,4,5-triacetamidooxan-2-yl)oxyoxane-2-carboxamide |
| SMILES (Canonical) | CC(=O)NC1COC(C(C1NC(=O)C)NC(=O)C)OC2C(C(C(OC2C(=O)N)O)NC(=O)C)NC(=O)C |
| SMILES (Isomeric) | CC(=O)NC1COC(C(C1NC(=O)C)NC(=O)C)OC2C(C(C(OC2C(=O)N)O)NC(=O)C)NC(=O)C |
| InChI | InChI=1S/C21H34N6O10/c1-7(28)23-12-6-35-21(16(27-11(5)32)13(12)24-8(2)29)37-17-14(25-9(3)30)15(26-10(4)31)20(34)36-18(17)19(22)33/h12-18,20-21,34H,6H2,1-5H3,(H2,22,33)(H,23,28)(H,24,29)(H,25,30)(H,26,31)(H,27,32) |
| InChI Key | KJBZNHNWEACFLA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34N6O10 |
| Molecular Weight | 530.50 g/mol |
| Exact Mass | 530.23364130 g/mol |
| Topological Polar Surface Area (TPSA) | 237.00 Ų |
| XlogP | -5.10 |
| Atomic LogP (AlogP) | -4.55 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9562 | 95.62% |
| Caco-2 | - | 0.8778 | 87.78% |
| Blood Brain Barrier | - | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.3622 | 36.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8597 | 85.97% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5502 | 55.02% |
| P-glycoprotein inhibitior | + | 0.6425 | 64.25% |
| P-glycoprotein substrate | - | 0.7439 | 74.39% |
| CYP3A4 substrate | + | 0.5974 | 59.74% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8769 | 87.69% |
| CYP3A4 inhibition | - | 0.8540 | 85.40% |
| CYP2C9 inhibition | - | 0.9159 | 91.59% |
| CYP2C19 inhibition | - | 0.9299 | 92.99% |
| CYP2D6 inhibition | - | 0.9511 | 95.11% |
| CYP1A2 inhibition | - | 0.9276 | 92.76% |
| CYP2C8 inhibition | - | 0.9154 | 91.54% |
| CYP inhibitory promiscuity | - | 0.9202 | 92.02% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6029 | 60.29% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9393 | 93.93% |
| Skin irritation | - | 0.8083 | 80.83% |
| Skin corrosion | - | 0.9440 | 94.40% |
| Ames mutagenesis | + | 0.5253 | 52.53% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4365 | 43.65% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8896 | 88.96% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5685 | 56.85% |
| Acute Oral Toxicity (c) | III | 0.5986 | 59.86% |
| Estrogen receptor binding | + | 0.7694 | 76.94% |
| Androgen receptor binding | - | 0.6096 | 60.96% |
| Thyroid receptor binding | + | 0.6732 | 67.32% |
| Glucocorticoid receptor binding | + | 0.6001 | 60.01% |
| Aromatase binding | + | 0.5620 | 56.20% |
| PPAR gamma | + | 0.7075 | 70.75% |
| Honey bee toxicity | - | 0.6097 | 60.97% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.7678 | 76.78% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.01% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.19% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.77% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.02% | 95.58% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.71% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.08% | 99.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.75% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.30% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.18% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.66% | 94.33% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 80.59% | 94.05% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.30% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 78105855 |
| LOTUS | LTS0234412 |
| wikiData | Q104170321 |