(18R)-18-O--d-glucopyranosyl-(1-3)-B[-d-glucopyranosyl-(1-2)]-B-d-glucopyranoside of allo-murolic acid
| Internal ID | 30d68166-c538-4e29-a609-49161a79f7e8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | (2S,3S)-2-[(14R)-14-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H66O20/c1-19(14-12-10-8-6-4-3-5-7-9-11-13-15-21-25(35(50)51)20(2)36(52)54-21)53-39-34(59-38-32(49)30(47)27(44)23(17-41)56-38)33(28(45)24(18-42)57-39)58-37-31(48)29(46)26(43)22(16-40)55-37/h19,21-34,37-49H,2-18H2,1H3,(H,50,51)/t19-,21+,22?,23?,24?,25+,26?,27?,28?,29?,30?,31?,32?,33?,34?,37?,38?,39?/m1/s1 |
| InChI Key | MKURTYXIKASPFJ-OYNPUQFGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H66O20 |
| Molecular Weight | 854.90 g/mol |
| Exact Mass | 854.41474449 g/mol |
| Topological Polar Surface Area (TPSA) | 321.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | -1.91 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
![2D Structure of (18R)-18-O--d-glucopyranosyl-(1-3)-B[-d-glucopyranosyl-(1-2)]-B-d-glucopyranoside of allo-murolic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f0b272c0-879a-11ee-8697-cd1a5df0b49c.jpg "2D Structure of (18R)-18-O--d-glucopyranosyl-(1-3)-B[-d-glucopyranosyl-(1-2)]-B-d-glucopyranoside of allo-murolic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6159 | 61.59% |
| Caco-2 | - | 0.8601 | 86.01% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8708 | 87.08% |
| OATP2B1 inhibitior | - | 0.7220 | 72.20% |
| OATP1B1 inhibitior | + | 0.8831 | 88.31% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7597 | 75.97% |
| P-glycoprotein inhibitior | + | 0.7033 | 70.33% |
| P-glycoprotein substrate | - | 0.7108 | 71.08% |
| CYP3A4 substrate | + | 0.6521 | 65.21% |
| 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 | - | 0.8102 | 81.02% |
| CYP inhibitory promiscuity | - | 0.8945 | 89.45% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7029 | 70.29% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.8998 | 89.98% |
| Skin irritation | - | 0.6769 | 67.69% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7173 | 71.73% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7748 | 77.48% |
| 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 | + | 0.6462 | 64.62% |
| Acute Oral Toxicity (c) | III | 0.5933 | 59.33% |
| Estrogen receptor binding | + | 0.7666 | 76.66% |
| Androgen receptor binding | + | 0.6771 | 67.71% |
| Thyroid receptor binding | - | 0.5672 | 56.72% |
| Glucocorticoid receptor binding | + | 0.5711 | 57.11% |
| Aromatase binding | + | 0.6571 | 65.71% |
| PPAR gamma | + | 0.6521 | 65.21% |
| Honey bee toxicity | - | 0.7875 | 78.75% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5969 | 59.69% |
| 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 | 98.52% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.32% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.42% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.95% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.63% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.22% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.03% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.92% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.29% | 95.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.03% | 97.29% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.84% | 94.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.76% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.55% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.10% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.31% | 92.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.95% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.69% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.36% | 97.79% |
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 | 139584057 |
| LOTUS | LTS0116069 |
| wikiData | Q77279024 |