Pyrrolemarumine 4''-O-alpha-L-rhamnopyranoside
| Internal ID | f52691df-71ad-4fcb-ad69-a73ee5f1ecb6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 5-(hydroxymethyl)-1-[[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]pyrrole-2-carbaldehyde |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=CC=C(C=C2)CN3C(=CC=C3C=O)CO)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CN3C(=CC=C3C=O)CO)O)O)O |
| InChI | InChI=1S/C19H23NO7/c1-11-16(23)17(24)18(25)19(26-11)27-15-6-2-12(3-7-15)8-20-13(9-21)4-5-14(20)10-22/h2-7,9,11,16-19,22-25H,8,10H2,1H3/t11-,16-,17+,18+,19-/m0/s1 |
| InChI Key | ZUKPRTWSPHBCOQ-RNTHYAPCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H23NO7 |
| Molecular Weight | 377.40 g/mol |
| Exact Mass | 377.14745207 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | 0.05 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7625 | 76.25% |
| Caco-2 | - | 0.7580 | 75.80% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Nucleus | 0.3656 | 36.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8719 | 87.19% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.4770 | 47.70% |
| P-glycoprotein inhibitior | - | 0.8073 | 80.73% |
| P-glycoprotein substrate | - | 0.8074 | 80.74% |
| CYP3A4 substrate | + | 0.6157 | 61.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8687 | 86.87% |
| CYP3A4 inhibition | - | 0.8673 | 86.73% |
| CYP2C9 inhibition | - | 0.7557 | 75.57% |
| CYP2C19 inhibition | - | 0.8359 | 83.59% |
| CYP2D6 inhibition | - | 0.7799 | 77.99% |
| CYP1A2 inhibition | - | 0.6714 | 67.14% |
| CYP2C8 inhibition | - | 0.6375 | 63.75% |
| CYP inhibitory promiscuity | + | 0.7388 | 73.88% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5651 | 56.51% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9620 | 96.20% |
| Skin irritation | - | 0.8063 | 80.63% |
| Skin corrosion | - | 0.9431 | 94.31% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5693 | 56.93% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.7197 | 71.97% |
| skin sensitisation | - | 0.8680 | 86.80% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8189 | 81.89% |
| Acute Oral Toxicity (c) | III | 0.6492 | 64.92% |
| Estrogen receptor binding | + | 0.7185 | 71.85% |
| Androgen receptor binding | - | 0.5977 | 59.77% |
| Thyroid receptor binding | + | 0.6151 | 61.51% |
| Glucocorticoid receptor binding | + | 0.5656 | 56.56% |
| Aromatase binding | + | 0.7012 | 70.12% |
| PPAR gamma | + | 0.7174 | 71.74% |
| Honey bee toxicity | - | 0.7474 | 74.74% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6453 | 64.53% |
| Fish aquatic toxicity | + | 0.6527 | 65.27% |
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 | 97.03% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.55% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.68% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.68% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.44% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.53% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.44% | 90.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.95% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.85% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.79% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.22% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.74% | 99.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.60% | 97.36% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.67% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101794622 |
| NPASS | NPC217612 |
| LOTUS | LTS0108928 |
| wikiData | Q105383759 |