Discosiolide
| Internal ID | 604dfc7c-6d35-4a1d-afef-b88712ffb2d1 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | (3aR,4R,6aR)-4-decyl-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-10-11-13-14-12(2)16(18)21-15(14)17(19)20-13/h13-15H,2-11H2,1H3/t13-,14-,15-/m1/s1 |
| InChI Key | CKRYWVQIHADFLK-RBSFLKMASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H26O4 |
| Molecular Weight | 294.40 g/mol |
| Exact Mass | 294.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 3.54 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| (3AR,4R,6aR)-4-decyl-3-methylenedihydrofuro[3,4-b]furan-2,6(3H,6aH)-dione |
| (3aR,4R,6aR)-4-decyl-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6157 | 61.57% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.9138 | 91.38% |
| OATP1B3 inhibitior | + | 0.9194 | 91.94% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8330 | 83.30% |
| P-glycoprotein inhibitior | - | 0.6222 | 62.22% |
| P-glycoprotein substrate | - | 0.8120 | 81.20% |
| CYP3A4 substrate | - | 0.5598 | 55.98% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8769 | 87.69% |
| CYP3A4 inhibition | - | 0.7549 | 75.49% |
| CYP2C9 inhibition | - | 0.8741 | 87.41% |
| CYP2C19 inhibition | - | 0.7125 | 71.25% |
| CYP2D6 inhibition | - | 0.9222 | 92.22% |
| CYP1A2 inhibition | + | 0.6122 | 61.22% |
| CYP2C8 inhibition | - | 0.8916 | 89.16% |
| CYP inhibitory promiscuity | - | 0.8848 | 88.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5629 | 56.29% |
| Eye corrosion | - | 0.9515 | 95.15% |
| Eye irritation | + | 0.7124 | 71.24% |
| Skin irritation | + | 0.5530 | 55.30% |
| Skin corrosion | - | 0.8819 | 88.19% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6033 | 60.33% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7885 | 78.85% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.8623 | 86.23% |
| Acute Oral Toxicity (c) | III | 0.5528 | 55.28% |
| Estrogen receptor binding | + | 0.5915 | 59.15% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6270 | 62.70% |
| Glucocorticoid receptor binding | - | 0.5122 | 51.22% |
| Aromatase binding | - | 0.7579 | 75.79% |
| PPAR gamma | - | 0.5594 | 55.94% |
| Honey bee toxicity | - | 0.9482 | 94.82% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6461 | 64.61% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 | 95.78% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.94% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.17% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.33% | 97.79% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.24% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.18% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.52% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.47% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.44% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.15% | 99.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.21% | 98.03% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 80.17% | 91.76% |
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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| There are no matching plants. |
| PubChem | 10379704 |
| LOTUS | LTS0023029 |
| wikiData | Q104403244 |