[5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
| Internal ID | cee437e9-1800-4de9-a5ce-44f1fbf830e7 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides |
| IUPAC Name | [5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H38N2O11/c1-17(2)7-9-19-15-20(10-14-24(19)38)31(41)37-26-27(39)22-12-11-21(16-25(22)46-33(26)43)45-34-28(40)29(30(44-6)35(4,5)48-34)47-32(42)23-13-8-18(3)36-23/h7-8,10-16,28-30,34,36,38-40H,9H2,1-6H3,(H,37,41) |
| InChI Key | GMMYCBAAMDJSHV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H38N2O11 |
| Molecular Weight | 662.70 g/mol |
| Exact Mass | 662.24756003 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.72 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/3b3e9800-8549-11ee-a815-c391395a2a62.jpg "2D Structure of [5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9110 | 91.10% |
| Caco-2 | - | 0.8711 | 87.11% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.3653 | 36.53% |
| OATP2B1 inhibitior | + | 0.6130 | 61.30% |
| OATP1B1 inhibitior | + | 0.8807 | 88.07% |
| OATP1B3 inhibitior | + | 0.9100 | 91.00% |
| MATE1 inhibitior | - | 0.8672 | 86.72% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9743 | 97.43% |
| P-glycoprotein inhibitior | + | 0.7920 | 79.20% |
| P-glycoprotein substrate | + | 0.7423 | 74.23% |
| CYP3A4 substrate | + | 0.7228 | 72.28% |
| CYP2C9 substrate | + | 0.5938 | 59.38% |
| CYP2D6 substrate | - | 0.8663 | 86.63% |
| CYP3A4 inhibition | - | 0.7542 | 75.42% |
| CYP2C9 inhibition | - | 0.5548 | 55.48% |
| CYP2C19 inhibition | - | 0.7278 | 72.78% |
| CYP2D6 inhibition | - | 0.8485 | 84.85% |
| CYP1A2 inhibition | - | 0.7553 | 75.53% |
| CYP2C8 inhibition | + | 0.7956 | 79.56% |
| CYP inhibitory promiscuity | + | 0.5095 | 50.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5322 | 53.22% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9244 | 92.44% |
| Skin irritation | - | 0.7868 | 78.68% |
| Skin corrosion | - | 0.9368 | 93.68% |
| Ames mutagenesis | - | 0.5578 | 55.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6677 | 66.77% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.7273 | 72.73% |
| skin sensitisation | - | 0.8495 | 84.95% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.9188 | 91.88% |
| Acute Oral Toxicity (c) | III | 0.6862 | 68.62% |
| Estrogen receptor binding | + | 0.8341 | 83.41% |
| Androgen receptor binding | + | 0.7827 | 78.27% |
| Thyroid receptor binding | + | 0.5456 | 54.56% |
| Glucocorticoid receptor binding | + | 0.7226 | 72.26% |
| Aromatase binding | + | 0.6753 | 67.53% |
| PPAR gamma | + | 0.7566 | 75.66% |
| Honey bee toxicity | - | 0.6890 | 68.90% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9759 | 97.59% |
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 | 99.89% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.78% | 91.49% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 96.77% | 91.07% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 96.76% | 83.57% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.78% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.92% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.04% | 89.34% |
| CHEMBL240 | Q12809 | HERG | 93.70% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.48% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.88% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.57% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.15% | 94.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 91.52% | 97.28% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.47% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.32% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.60% | 99.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 89.44% | 94.42% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.14% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.65% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.64% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.42% | 93.40% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 85.82% | 85.83% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.44% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.69% | 98.75% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.66% | 85.31% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.54% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.82% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.39% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.07% | 96.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.97% | 96.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.84% | 81.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.56% | 94.80% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.71% | 92.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.42% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.46% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54707156 |
| LOTUS | LTS0256264 |
| wikiData | Q104167298 |