Scopararane B
| Internal ID | 8d0919fb-cd37-40c5-be8f-15a17daf5cab |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1S,3R,5S,6R,9S,10S)-5-ethenyl-3,6,9,10-tetrahydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-8-one |
| SMILES (Canonical) | CC1(CCCC23C1(C(C(=O)C4=C2C(CC(C4O)(C)C=C)O)(OC3)O)O)C |
| SMILES (Isomeric) | C[C@]1(C[C@H](C2=C([C@@H]1O)C(=O)[C@@]3([C@]4([C@]2(CCCC4(C)C)CO3)O)O)O)C=C |
| InChI | InChI=1S/C20H28O6/c1-5-17(4)9-11(21)13-12(14(17)22)15(23)19(24)20(25)16(2,3)7-6-8-18(13,20)10-26-19/h5,11,14,21-22,24-25H,1,6-10H2,2-4H3/t11-,14+,17-,18-,19-,20+/m1/s1 |
| InChI Key | SKVSRCSHPJLAFK-OYWFEPEISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H28O6 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.83 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9822 | 98.22% |
| Caco-2 | - | 0.6402 | 64.02% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8094 | 80.94% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8940 | 89.40% |
| OATP1B3 inhibitior | + | 0.9208 | 92.08% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6542 | 65.42% |
| BSEP inhibitior | - | 0.6856 | 68.56% |
| P-glycoprotein inhibitior | - | 0.8378 | 83.78% |
| P-glycoprotein substrate | - | 0.7228 | 72.28% |
| CYP3A4 substrate | + | 0.6392 | 63.92% |
| CYP2C9 substrate | - | 0.8018 | 80.18% |
| CYP2D6 substrate | - | 0.8582 | 85.82% |
| CYP3A4 inhibition | - | 0.7882 | 78.82% |
| CYP2C9 inhibition | - | 0.6790 | 67.90% |
| CYP2C19 inhibition | - | 0.7872 | 78.72% |
| CYP2D6 inhibition | - | 0.9343 | 93.43% |
| CYP1A2 inhibition | - | 0.7309 | 73.09% |
| CYP2C8 inhibition | - | 0.8335 | 83.35% |
| CYP inhibitory promiscuity | - | 0.9520 | 95.20% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5195 | 51.95% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9456 | 94.56% |
| Skin irritation | + | 0.5795 | 57.95% |
| Skin corrosion | - | 0.9291 | 92.91% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5113 | 51.13% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5785 | 57.85% |
| skin sensitisation | - | 0.8436 | 84.36% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7790 | 77.90% |
| Acute Oral Toxicity (c) | III | 0.5415 | 54.15% |
| Estrogen receptor binding | + | 0.6687 | 66.87% |
| Androgen receptor binding | + | 0.7564 | 75.64% |
| Thyroid receptor binding | + | 0.5584 | 55.84% |
| Glucocorticoid receptor binding | + | 0.6555 | 65.55% |
| Aromatase binding | + | 0.7208 | 72.08% |
| PPAR gamma | - | 0.5763 | 57.63% |
| Honey bee toxicity | - | 0.7402 | 74.02% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.40% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.79% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.76% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.01% | 94.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.86% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.72% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.97% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.41% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.02% | 91.07% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.85% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.54% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.83% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.19% | 97.09% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.99% | 94.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.60% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583765 |
| LOTUS | LTS0009151 |
| wikiData | Q75067233 |