(2S)-2-amino-3-methyl-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid
| Internal ID | d08b4068-977c-472a-bd31-09b02efc77ac |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | (2S)-2-amino-3-methyl-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid |
| SMILES (Canonical) | CC(C)(C(C(=O)O)N)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | CC(C)([C@@H](C(=O)O)N)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C17H31NO13/c1-17(2,13(18)14(26)27)28-4-6-8(21)10(23)12(25)16(30-6)31-15-11(24)9(22)7(20)5(3-19)29-15/h5-13,15-16,19-25H,3-4,18H2,1-2H3,(H,26,27)/t5-,6-,7-,8-,9+,10+,11-,12-,13-,15-,16-/m1/s1 |
| InChI Key | WRWNSTBKFMQHDP-XYKQQIEUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H31NO13 |
| Molecular Weight | 457.40 g/mol |
| Exact Mass | 457.17954004 g/mol |
| Topological Polar Surface Area (TPSA) | 242.00 Ų |
| XlogP | -7.20 |
| Atomic LogP (AlogP) | -5.18 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (2S)-2-amino-3-methyl-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f7b32fa0-816e-11ee-8a30-5b92dc2b8047.jpg "2D Structure of (2S)-2-amino-3-methyl-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8815 | 88.15% |
| Caco-2 | - | 0.9026 | 90.26% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Lysosomes | 0.4943 | 49.43% |
| OATP2B1 inhibitior | - | 0.8638 | 86.38% |
| OATP1B1 inhibitior | + | 0.8988 | 89.88% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9393 | 93.93% |
| P-glycoprotein inhibitior | - | 0.7941 | 79.41% |
| P-glycoprotein substrate | - | 0.9480 | 94.80% |
| CYP3A4 substrate | + | 0.5131 | 51.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8661 | 86.61% |
| CYP3A4 inhibition | - | 0.9718 | 97.18% |
| CYP2C9 inhibition | - | 0.9190 | 91.90% |
| CYP2C19 inhibition | - | 0.8883 | 88.83% |
| CYP2D6 inhibition | - | 0.8992 | 89.92% |
| CYP1A2 inhibition | - | 0.9226 | 92.26% |
| CYP2C8 inhibition | - | 0.9352 | 93.52% |
| CYP inhibitory promiscuity | - | 0.9004 | 90.04% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6505 | 65.05% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9664 | 96.64% |
| Skin irritation | - | 0.8300 | 83.00% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5205 | 52.05% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.6109 | 61.09% |
| skin sensitisation | - | 0.8474 | 84.74% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8130 | 81.30% |
| Acute Oral Toxicity (c) | III | 0.5717 | 57.17% |
| Estrogen receptor binding | + | 0.6098 | 60.98% |
| Androgen receptor binding | - | 0.6383 | 63.83% |
| Thyroid receptor binding | - | 0.5536 | 55.36% |
| Glucocorticoid receptor binding | - | 0.5404 | 54.04% |
| Aromatase binding | + | 0.6234 | 62.34% |
| PPAR gamma | + | 0.5607 | 56.07% |
| Honey bee toxicity | - | 0.8404 | 84.04% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.8499 | 84.99% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.08% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.59% | 97.25% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.11% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.72% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.78% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.98% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.94% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.93% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.77% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.35% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.74% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.56% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.54% | 94.45% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.33% | 92.29% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.50% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.16% | 93.56% |
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 | 163186052 |
| LOTUS | LTS0014430 |
| wikiData | Q105311611 |