Dihydrosporothriolide
| Internal ID | 8f83a85d-980d-4132-a10b-b2a0d3ec5d41 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | 6-hexyl-3-methyl-3,3a,6,6a-tetrahydrofuro[3,4-b]furan-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H20O4/c1-3-4-5-6-7-9-11-10(13(15)16-9)8(2)12(14)17-11/h8-11H,3-7H2,1-2H3 |
| InChI Key | GYNBJTQSZUKTMJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H20O4 |
| Molecular Weight | 240.29 g/mol |
| Exact Mass | 240.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.06 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| BS-1095 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9795 | 97.95% |
| Caco-2 | + | 0.6557 | 65.57% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6210 | 62.10% |
| OATP2B1 inhibitior | - | 0.8519 | 85.19% |
| OATP1B1 inhibitior | + | 0.9132 | 91.32% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9151 | 91.51% |
| P-glycoprotein inhibitior | - | 0.8485 | 84.85% |
| P-glycoprotein substrate | - | 0.7056 | 70.56% |
| CYP3A4 substrate | - | 0.5603 | 56.03% |
| CYP2C9 substrate | + | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.8404 | 84.04% |
| CYP3A4 inhibition | - | 0.8284 | 82.84% |
| CYP2C9 inhibition | - | 0.9155 | 91.55% |
| CYP2C19 inhibition | - | 0.8149 | 81.49% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | - | 0.6229 | 62.29% |
| CYP2C8 inhibition | - | 0.9182 | 91.82% |
| CYP inhibitory promiscuity | - | 0.9635 | 96.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6655 | 66.55% |
| Eye corrosion | - | 0.9527 | 95.27% |
| Eye irritation | - | 0.5816 | 58.16% |
| Skin irritation | - | 0.5861 | 58.61% |
| Skin corrosion | - | 0.7908 | 79.08% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6105 | 61.05% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8756 | 87.56% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.8252 | 82.52% |
| Acute Oral Toxicity (c) | III | 0.6205 | 62.05% |
| Estrogen receptor binding | - | 0.4847 | 48.47% |
| Androgen receptor binding | - | 0.5185 | 51.85% |
| Thyroid receptor binding | - | 0.7145 | 71.45% |
| Glucocorticoid receptor binding | - | 0.6423 | 64.23% |
| Aromatase binding | - | 0.8401 | 84.01% |
| PPAR gamma | - | 0.7217 | 72.17% |
| Honey bee toxicity | - | 0.9450 | 94.50% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.7756 | 77.56% |
| Fish aquatic toxicity | + | 0.9613 | 96.13% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.75% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.75% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.51% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.96% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.78% | 85.94% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.35% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.12% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.02% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.81% | 96.09% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 80.79% | 91.76% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.63% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.28% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.11% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85145111 |
| LOTUS | LTS0167084 |
| wikiData | Q104167603 |