[[2-[4,5-Dihydroxy-2-(1-hydroxy-3-oxopropan-2-yl)oxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino] acetate
| Internal ID | 522848c4-0120-453d-b5e3-0a433f8a4e69 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | [[2-[4,5-dihydroxy-2-(1-hydroxy-3-oxopropan-2-yl)oxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino] acetate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC(CO)C=O)OC2C(C(C(C(O2)CO)O)O)NOC(=O)C)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC(CO)C=O)OC2C(C(C(C(O2)CO)O)O)NOC(=O)C)O)O |
| InChI | InChI=1S/C17H29NO13/c1-6-11(23)14(26)15(17(27-6)28-8(3-19)4-20)30-16-10(18-31-7(2)22)13(25)12(24)9(5-21)29-16/h3,6,8-18,20-21,23-26H,4-5H2,1-2H3 |
| InChI Key | QPLRVRFJKJQXLN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H29NO13 |
| Molecular Weight | 455.40 g/mol |
| Exact Mass | 455.16388998 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | -3.90 |
| Atomic LogP (AlogP) | -4.71 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [[2-[4,5-Dihydroxy-2-(1-hydroxy-3-oxopropan-2-yl)oxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/92d29ee0-871a-11ee-b4bf-9fbf7b918f9b.jpg "2D Structure of [[2-[4,5-Dihydroxy-2-(1-hydroxy-3-oxopropan-2-yl)oxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9667 | 96.67% |
| Caco-2 | - | 0.8968 | 89.68% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5724 | 57.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8402 | 84.02% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4530 | 45.30% |
| P-glycoprotein inhibitior | - | 0.7912 | 79.12% |
| P-glycoprotein substrate | - | 0.5918 | 59.18% |
| CYP3A4 substrate | + | 0.6061 | 60.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8813 | 88.13% |
| CYP3A4 inhibition | - | 0.8968 | 89.68% |
| CYP2C9 inhibition | - | 0.8998 | 89.98% |
| CYP2C19 inhibition | - | 0.8729 | 87.29% |
| CYP2D6 inhibition | - | 0.8261 | 82.61% |
| CYP1A2 inhibition | - | 0.9068 | 90.68% |
| CYP2C8 inhibition | - | 0.7665 | 76.65% |
| CYP inhibitory promiscuity | - | 0.9275 | 92.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5747 | 57.47% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9600 | 96.00% |
| Skin irritation | - | 0.8152 | 81.52% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5348 | 53.48% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8785 | 87.85% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7177 | 71.77% |
| Acute Oral Toxicity (c) | III | 0.5797 | 57.97% |
| Estrogen receptor binding | - | 0.5139 | 51.39% |
| Androgen receptor binding | - | 0.5243 | 52.43% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5783 | 57.83% |
| Aromatase binding | + | 0.5618 | 56.18% |
| PPAR gamma | + | 0.5343 | 53.43% |
| Honey bee toxicity | - | 0.6588 | 65.88% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.7953 | 79.53% |
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 | 96.13% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.91% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.45% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.48% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.27% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.41% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.25% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.27% | 97.36% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.21% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.67% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.47% | 94.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.29% | 98.75% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.52% | 89.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.13% | 95.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.26% | 91.24% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.17% | 86.92% |
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 | 162961530 |
| LOTUS | LTS0261583 |
| wikiData | Q105225458 |