Marumoside B
| Internal ID | cb667a0d-c293-48b8-a636-c98a8c27865d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]acetamide |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=CC=C(C=C2)CC(=O)N)O)OC3C(C(C(C(O3)CO)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CC(=O)N)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| InChI | InChI=1S/C20H29NO11/c1-8-13(24)18(32-19-16(27)15(26)14(25)11(7-22)31-19)17(28)20(29-8)30-10-4-2-9(3-5-10)6-12(21)23/h2-5,8,11,13-20,22,24-28H,6-7H2,1H3,(H2,21,23)/t8-,11+,13-,14+,15-,16+,17+,18+,19-,20-/m0/s1 |
| InChI Key | FFFJTYFSJLXDJC-XWZVJHGDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H29NO11 |
| Molecular Weight | 459.40 g/mol |
| Exact Mass | 459.17406074 g/mol |
| Topological Polar Surface Area (TPSA) | 201.00 Ų |
| XlogP | -2.20 |
| Atomic LogP (AlogP) | -3.26 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6248 | 62.48% |
| Caco-2 | - | 0.8439 | 84.39% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.3764 | 37.64% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.9240 | 92.40% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5067 | 50.67% |
| P-glycoprotein inhibitior | - | 0.7744 | 77.44% |
| P-glycoprotein substrate | - | 0.8389 | 83.89% |
| CYP3A4 substrate | + | 0.5629 | 56.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8622 | 86.22% |
| CYP3A4 inhibition | - | 0.9621 | 96.21% |
| CYP2C9 inhibition | - | 0.9268 | 92.68% |
| CYP2C19 inhibition | - | 0.9262 | 92.62% |
| CYP2D6 inhibition | - | 0.8630 | 86.30% |
| CYP1A2 inhibition | - | 0.9299 | 92.99% |
| CYP2C8 inhibition | - | 0.7600 | 76.00% |
| CYP inhibitory promiscuity | - | 0.8645 | 86.45% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6209 | 62.09% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | - | 0.9723 | 97.23% |
| Skin irritation | - | 0.8154 | 81.54% |
| Skin corrosion | - | 0.9572 | 95.72% |
| Ames mutagenesis | - | 0.7028 | 70.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5963 | 59.63% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.8250 | 82.50% |
| skin sensitisation | - | 0.8837 | 88.37% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.9139 | 91.39% |
| Acute Oral Toxicity (c) | III | 0.7148 | 71.48% |
| Estrogen receptor binding | + | 0.6203 | 62.03% |
| Androgen receptor binding | - | 0.6516 | 65.16% |
| Thyroid receptor binding | + | 0.5847 | 58.47% |
| Glucocorticoid receptor binding | + | 0.6621 | 66.21% |
| Aromatase binding | + | 0.5838 | 58.38% |
| PPAR gamma | + | 0.6376 | 63.76% |
| Honey bee toxicity | - | 0.8292 | 82.92% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6250 | 62.50% |
| Fish aquatic toxicity | - | 0.8956 | 89.56% |
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 | 97.28% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.81% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.16% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.15% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.90% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.73% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.19% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.64% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.66% | 90.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.84% | 97.36% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.20% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.11% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.90% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.74% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.28% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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