1-O-beta-D-ribofuranose-morelin
| Internal ID | 447391d7-8f5c-49b2-bc8b-13ca895f1ff6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | methyl (E)-3-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphenyl]prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O7/c1-20-12(17)7-6-9-4-2-3-5-10(9)21-15-14(19)13(18)11(8-16)22-15/h2-7,11,13-16,18-19H,8H2,1H3/b7-6+/t11-,13-,14-,15+/m1/s1 |
| InChI Key | RWRCBAZJEPVWNZ-QQBQTPJSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18O7 |
| Molecular Weight | 310.30 g/mol |
| Exact Mass | 310.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | -0.31 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6820 | 68.20% |
| Caco-2 | - | 0.5623 | 56.23% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.6976 | 69.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9017 | 90.17% |
| OATP1B3 inhibitior | + | 0.9739 | 97.39% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7989 | 79.89% |
| P-glycoprotein inhibitior | - | 0.9270 | 92.70% |
| P-glycoprotein substrate | - | 0.9136 | 91.36% |
| CYP3A4 substrate | + | 0.5399 | 53.99% |
| CYP2C9 substrate | - | 0.8068 | 80.68% |
| CYP2D6 substrate | - | 0.8709 | 87.09% |
| CYP3A4 inhibition | - | 0.8442 | 84.42% |
| CYP2C9 inhibition | - | 0.8241 | 82.41% |
| CYP2C19 inhibition | - | 0.8444 | 84.44% |
| CYP2D6 inhibition | - | 0.9318 | 93.18% |
| CYP1A2 inhibition | - | 0.7091 | 70.91% |
| CYP2C8 inhibition | - | 0.6837 | 68.37% |
| CYP inhibitory promiscuity | - | 0.5399 | 53.99% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6677 | 66.77% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.7827 | 78.27% |
| Skin irritation | - | 0.7694 | 76.94% |
| Skin corrosion | - | 0.9427 | 94.27% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6115 | 61.15% |
| Micronuclear | + | 0.5014 | 50.14% |
| Hepatotoxicity | - | 0.6694 | 66.94% |
| skin sensitisation | - | 0.7323 | 73.23% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.5629 | 56.29% |
| Acute Oral Toxicity (c) | III | 0.6925 | 69.25% |
| Estrogen receptor binding | - | 0.6480 | 64.80% |
| Androgen receptor binding | - | 0.6388 | 63.88% |
| Thyroid receptor binding | - | 0.7085 | 70.85% |
| Glucocorticoid receptor binding | - | 0.5984 | 59.84% |
| Aromatase binding | + | 0.5578 | 55.78% |
| PPAR gamma | - | 0.5944 | 59.44% |
| Honey bee toxicity | - | 0.8692 | 86.92% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.7477 | 74.77% |
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 | 97.86% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.37% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.67% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.79% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.48% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.67% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.26% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.27% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.87% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.84% | 94.73% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.29% | 95.83% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682708 |
| LOTUS | LTS0010290 |
| wikiData | Q105246685 |