(18R)-18-O-B-d-glucopyranosyl-(1-2)-B-d-glucopyranosideof allo-murolic acid
| Internal ID | 0ef0b86f-872e-4af3-a8d9-499e878f8c5b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (2S,3S)-2-[(14R)-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid |
| SMILES (Canonical) | CC(CCCCCCCCCCCCCC1C(C(=C)C(=O)O1)C(=O)O)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | C[C@H](CCCCCCCCCCCCC[C@H]1[C@H](C(=C)C(=O)O1)C(=O)O)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O |
| InChI | InChI=1S/C33H56O15/c1-18(14-12-10-8-6-4-3-5-7-9-11-13-15-20-23(30(41)42)19(2)31(43)45-20)44-33-29(27(39)25(37)22(17-35)47-33)48-32-28(40)26(38)24(36)21(16-34)46-32/h18,20-29,32-40H,2-17H2,1H3,(H,41,42)/t18-,20+,21?,22?,23+,24?,25?,26?,27?,28?,29?,32?,33?/m1/s1 |
| InChI Key | GSQGKQRQTZSGTA-PGRYPMSQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H56O15 |
| Molecular Weight | 692.80 g/mol |
| Exact Mass | 692.36192108 g/mol |
| Topological Polar Surface Area (TPSA) | 242.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 0.27 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 21 |
| (18R)-18-O-B -d-glucopyranosyl-(1-2)-B -d-glucopyranosideof allo-murolic acid |
| (2S,3S)-2-[(14R)-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6159 | 61.59% |
| Caco-2 | - | 0.8554 | 85.54% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8708 | 87.08% |
| OATP2B1 inhibitior | - | 0.7165 | 71.65% |
| OATP1B1 inhibitior | + | 0.8837 | 88.37% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7413 | 74.13% |
| P-glycoprotein inhibitior | + | 0.6685 | 66.85% |
| P-glycoprotein substrate | - | 0.7391 | 73.91% |
| CYP3A4 substrate | + | 0.6505 | 65.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8975 | 89.75% |
| CYP3A4 inhibition | - | 0.8515 | 85.15% |
| CYP2C9 inhibition | - | 0.8658 | 86.58% |
| CYP2C19 inhibition | - | 0.8360 | 83.60% |
| CYP2D6 inhibition | - | 0.9033 | 90.33% |
| CYP1A2 inhibition | - | 0.8189 | 81.89% |
| CYP2C8 inhibition | - | 0.8360 | 83.60% |
| CYP inhibitory promiscuity | - | 0.8945 | 89.45% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7029 | 70.29% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.8982 | 89.82% |
| Skin irritation | - | 0.6769 | 67.69% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3925 | 39.25% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7873 | 78.73% |
| skin sensitisation | - | 0.9032 | 90.32% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6252 | 62.52% |
| Acute Oral Toxicity (c) | III | 0.5933 | 59.33% |
| Estrogen receptor binding | + | 0.7367 | 73.67% |
| Androgen receptor binding | + | 0.6498 | 64.98% |
| Thyroid receptor binding | - | 0.6069 | 60.69% |
| Glucocorticoid receptor binding | - | 0.4947 | 49.47% |
| Aromatase binding | + | 0.6460 | 64.60% |
| PPAR gamma | + | 0.6306 | 63.06% |
| Honey bee toxicity | - | 0.7860 | 78.60% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6319 | 63.19% |
| Fish aquatic toxicity | + | 0.9807 | 98.07% |
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 | 97.00% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.44% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.21% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.22% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.07% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.26% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.13% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.68% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.20% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.36% | 96.47% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.80% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.55% | 96.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.29% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.10% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.98% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.22% | 94.62% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.66% | 97.36% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.86% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.77% | 99.23% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.00% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584940 |
| LOTUS | LTS0040438 |
| wikiData | Q77378626 |