Isosarcophine
| Internal ID | e1b43ce0-5513-46de-b519-26049fbc73b8 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (4R,6R,9E,13E,15S)-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O3/c1-13-6-5-7-14(2)12-17-16(15(3)19(21)22-17)10-11-20(4)18(23-20)9-8-13/h6,12,17-18H,5,7-11H2,1-4H3/b13-6+,14-12+/t17-,18+,20+/m0/s1 |
| InChI Key | SFVXZSDFKHJFIY-CFCZUDOTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.63 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| CHEBI:182716 |
| (4R,6R,9E,13E,15S)-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.7612 | 76.12% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6352 | 63.52% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.9460 | 94.60% |
| OATP1B3 inhibitior | + | 0.9740 | 97.40% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8140 | 81.40% |
| P-glycoprotein inhibitior | - | 0.4422 | 44.22% |
| P-glycoprotein substrate | - | 0.8386 | 83.86% |
| CYP3A4 substrate | + | 0.6464 | 64.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8712 | 87.12% |
| CYP3A4 inhibition | - | 0.8333 | 83.33% |
| CYP2C9 inhibition | - | 0.8846 | 88.46% |
| CYP2C19 inhibition | - | 0.8326 | 83.26% |
| CYP2D6 inhibition | - | 0.9414 | 94.14% |
| CYP1A2 inhibition | + | 0.7566 | 75.66% |
| CYP2C8 inhibition | - | 0.7823 | 78.23% |
| CYP inhibitory promiscuity | - | 0.9173 | 91.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5155 | 51.55% |
| Eye corrosion | - | 0.9775 | 97.75% |
| Eye irritation | - | 0.9145 | 91.45% |
| Skin irritation | + | 0.5063 | 50.63% |
| Skin corrosion | - | 0.9037 | 90.37% |
| Ames mutagenesis | - | 0.7454 | 74.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3972 | 39.72% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6543 | 65.43% |
| skin sensitisation | - | 0.6099 | 60.99% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6777 | 67.77% |
| Acute Oral Toxicity (c) | III | 0.5847 | 58.47% |
| Estrogen receptor binding | + | 0.6061 | 60.61% |
| Androgen receptor binding | + | 0.5821 | 58.21% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7627 | 76.27% |
| Aromatase binding | + | 0.5460 | 54.60% |
| PPAR gamma | + | 0.6741 | 67.41% |
| Honey bee toxicity | - | 0.8450 | 84.50% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9761 | 97.61% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.01% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.58% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.41% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.56% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.93% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.14% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.10% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.85% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.11% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.55% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.75% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.31% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.03% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.91% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.74% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.52% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21773697 |
| LOTUS | LTS0061737 |
| wikiData | Q104401463 |