Roseopurpurin C
| Internal ID | a4323a8a-d8a9-4a95-82e5-97d0c713cbb3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers |
| IUPAC Name | (1S,2S,11aS)-2,9-dihydroxy-1-methoxy-1,4,7,10-tetramethyl-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione |
| SMILES (Canonical) | CC1=CC(=C(C2=C1C(=O)OC3=C(C(=O)C(C(C3O2)(C)OC)O)C)C)O |
| SMILES (Isomeric) | CC1=CC(=C(C2=C1C(=O)OC3=C(C(=O)[C@H]([C@]([C@H]3O2)(C)OC)O)C)C)O |
| InChI | InChI=1S/C18H20O7/c1-7-6-10(19)8(2)13-11(7)17(22)25-14-9(3)12(20)15(21)18(4,23-5)16(14)24-13/h6,15-16,19,21H,1-5H3/t15-,16+,18+/m1/s1 |
| InChI Key | KMXWTZIYEQGIFH-RYRKJORJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H20O7 |
| Molecular Weight | 348.30 g/mol |
| Exact Mass | 348.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9847 | 98.47% |
| Caco-2 | + | 0.6595 | 65.95% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6786 | 67.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7799 | 77.99% |
| OATP1B3 inhibitior | + | 0.8523 | 85.23% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7186 | 71.86% |
| P-glycoprotein inhibitior | - | 0.7469 | 74.69% |
| P-glycoprotein substrate | - | 0.8492 | 84.92% |
| CYP3A4 substrate | + | 0.6110 | 61.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8560 | 85.60% |
| CYP3A4 inhibition | - | 0.7205 | 72.05% |
| CYP2C9 inhibition | - | 0.8064 | 80.64% |
| CYP2C19 inhibition | - | 0.7107 | 71.07% |
| CYP2D6 inhibition | - | 0.8939 | 89.39% |
| CYP1A2 inhibition | - | 0.8581 | 85.81% |
| CYP2C8 inhibition | + | 0.4863 | 48.63% |
| CYP inhibitory promiscuity | - | 0.6293 | 62.93% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9304 | 93.04% |
| Carcinogenicity (trinary) | Danger | 0.5944 | 59.44% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.5534 | 55.34% |
| Skin irritation | - | 0.6552 | 65.52% |
| Skin corrosion | - | 0.9420 | 94.20% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6222 | 62.22% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5603 | 56.03% |
| skin sensitisation | - | 0.7723 | 77.23% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.5557 | 55.57% |
| Acute Oral Toxicity (c) | III | 0.4305 | 43.05% |
| Estrogen receptor binding | + | 0.7909 | 79.09% |
| Androgen receptor binding | + | 0.6580 | 65.80% |
| Thyroid receptor binding | + | 0.6305 | 63.05% |
| Glucocorticoid receptor binding | + | 0.6931 | 69.31% |
| Aromatase binding | - | 0.5344 | 53.44% |
| PPAR gamma | + | 0.7157 | 71.57% |
| Honey bee toxicity | - | 0.8034 | 80.34% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9845 | 98.45% |
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 | 97.85% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.75% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.15% | 94.73% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 91.98% | 95.70% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.90% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.44% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.14% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.77% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.69% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.54% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.98% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.72% | 98.95% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 86.06% | 82.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.66% | 91.07% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.35% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139585081 |
| LOTUS | LTS0251657 |
| wikiData | Q77382792 |