Scopararane F
| Internal ID | 2afed73b-4598-462a-9ba1-b09a9fc7d0d1 |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | (1R,5R,6S,8S,9S,10R)-5-ethenyl-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-ene-6,8,9,10-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O5/c1-5-17(4)10-7-12-13(14(17)21)15(22)19(23)20(24)16(2,3)8-6-9-18(12,20)11-25-19/h5,14-15,21-24H,1,6-11H2,2-4H3/t14-,15+,17+,18+,19+,20-/m1/s1 |
| InChI Key | FKRPVJRJQZWHMU-PTADQYPYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 90.20 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| CHEMBL5169654 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9416 | 94.16% |
| Caco-2 | - | 0.5733 | 57.33% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6791 | 67.91% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.8724 | 87.24% |
| OATP1B3 inhibitior | + | 0.9021 | 90.21% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6542 | 65.42% |
| P-glycoprotein inhibitior | - | 0.8433 | 84.33% |
| P-glycoprotein substrate | - | 0.7471 | 74.71% |
| CYP3A4 substrate | + | 0.6147 | 61.47% |
| CYP2C9 substrate | - | 0.7908 | 79.08% |
| CYP2D6 substrate | - | 0.8020 | 80.20% |
| CYP3A4 inhibition | - | 0.8707 | 87.07% |
| CYP2C9 inhibition | - | 0.6395 | 63.95% |
| CYP2C19 inhibition | - | 0.7526 | 75.26% |
| CYP2D6 inhibition | - | 0.9045 | 90.45% |
| CYP1A2 inhibition | - | 0.6548 | 65.48% |
| CYP2C8 inhibition | - | 0.8465 | 84.65% |
| CYP inhibitory promiscuity | - | 0.8010 | 80.10% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5813 | 58.13% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9234 | 92.34% |
| Skin irritation | - | 0.5745 | 57.45% |
| Skin corrosion | - | 0.9288 | 92.88% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4359 | 43.59% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6431 | 64.31% |
| skin sensitisation | - | 0.8140 | 81.40% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6423 | 64.23% |
| Acute Oral Toxicity (c) | III | 0.6211 | 62.11% |
| Estrogen receptor binding | + | 0.6428 | 64.28% |
| Androgen receptor binding | + | 0.7359 | 73.59% |
| Thyroid receptor binding | + | 0.5885 | 58.85% |
| Glucocorticoid receptor binding | + | 0.6807 | 68.07% |
| Aromatase binding | + | 0.6855 | 68.55% |
| PPAR gamma | - | 0.5650 | 56.50% |
| Honey bee toxicity | - | 0.7945 | 79.45% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.38% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.77% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.57% | 96.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.37% | 97.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.73% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.16% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.05% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.58% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.41% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.00% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.74% | 95.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.30% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.60% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.21% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.10% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.44% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 139583136 |
| LOTUS | LTS0181623 |
| wikiData | Q75053378 |