(2S,7S,8S)-sarcophytoxide
| Internal ID | 67859c3a-4fe9-4161-9e39-7d51a002ddbc |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans |
| IUPAC Name | (1S,2E,6S,8S,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O2/c1-14-6-5-11-20(4)19(22-20)10-8-15(2)12-18-17(9-7-14)16(3)13-21-18/h6,12,18-19H,5,7-11,13H2,1-4H3/b14-6+,15-12+/t18-,19-,20-/m0/s1 |
| InChI Key | OQGXDKRHMBRZCS-FXFXMZOASA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 21.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 5.11 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| Sarcophytoxide |
| 70748-49-1 |
| (1S,2E,6S,8S,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene |
| 16-deoxysarcophine |
| CHEMBL515061 |
| DTXSID901019540 |
| Oxireno(9,10)cyclotetradeca(1,2-b)furan, 1a,2,3,6,7,9,10a,13,14,14a-decahydro-1a,5,8,12-tetramethyl-, (1aR,4E,10aR,11E,14aR)-rel- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.8066 | 80.66% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4176 | 41.76% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.9403 | 94.03% |
| OATP1B3 inhibitior | + | 0.9684 | 96.84% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7247 | 72.47% |
| P-glycoprotein inhibitior | - | 0.6013 | 60.13% |
| P-glycoprotein substrate | - | 0.7700 | 77.00% |
| CYP3A4 substrate | + | 0.6081 | 60.81% |
| CYP2C9 substrate | - | 0.8149 | 81.49% |
| CYP2D6 substrate | - | 0.7247 | 72.47% |
| CYP3A4 inhibition | - | 0.8882 | 88.82% |
| CYP2C9 inhibition | - | 0.6654 | 66.54% |
| CYP2C19 inhibition | - | 0.6189 | 61.89% |
| CYP2D6 inhibition | - | 0.9074 | 90.74% |
| CYP1A2 inhibition | + | 0.5566 | 55.66% |
| CYP2C8 inhibition | + | 0.4617 | 46.17% |
| CYP inhibitory promiscuity | - | 0.8173 | 81.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5257 | 52.57% |
| Eye corrosion | - | 0.9417 | 94.17% |
| Eye irritation | - | 0.8797 | 87.97% |
| Skin irritation | - | 0.6724 | 67.24% |
| Skin corrosion | - | 0.9429 | 94.29% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8054 | 80.54% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5803 | 58.03% |
| skin sensitisation | - | 0.5389 | 53.89% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5716 | 57.16% |
| Acute Oral Toxicity (c) | III | 0.7169 | 71.69% |
| Estrogen receptor binding | - | 0.4890 | 48.90% |
| Androgen receptor binding | + | 0.5261 | 52.61% |
| Thyroid receptor binding | + | 0.6412 | 64.12% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5664 | 56.64% |
| PPAR gamma | + | 0.7135 | 71.35% |
| Honey bee toxicity | - | 0.8397 | 83.97% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8370 | 83.70% |
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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.24% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.78% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.80% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.77% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.61% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.23% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.64% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.42% | 97.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.74% | 86.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.61% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.04% | 93.99% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.94% | 93.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.24% | 90.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.13% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6440443 |
| LOTUS | LTS0155101 |
| wikiData | Q105196789 |