Cephalosporolide J
| Internal ID | 7437e107-4938-43ab-87f9-94b89152d176 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | (3aS,5S,5'S,6aS)-5'-(2-hydroxyethyl)spiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H16O5/c12-4-2-7-1-3-11(15-7)6-9-8(16-11)5-10(13)14-9/h7-9,12H,1-6H2/t7-,8-,9-,11-/m0/s1 |
| InChI Key | OFTGDDQXCKMIBF-KBIXCLLPSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H16O5 |
| Molecular Weight | 228.24 g/mol |
| Exact Mass | 228.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.35 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9153 | 91.53% |
| Caco-2 | - | 0.5553 | 55.53% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6836 | 68.36% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.9139 | 91.39% |
| OATP1B3 inhibitior | + | 0.9482 | 94.82% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7758 | 77.58% |
| P-glycoprotein inhibitior | - | 0.9439 | 94.39% |
| P-glycoprotein substrate | - | 0.8445 | 84.45% |
| CYP3A4 substrate | + | 0.5074 | 50.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8379 | 83.79% |
| CYP3A4 inhibition | - | 0.9544 | 95.44% |
| CYP2C9 inhibition | - | 0.9209 | 92.09% |
| CYP2C19 inhibition | - | 0.9019 | 90.19% |
| CYP2D6 inhibition | - | 0.9336 | 93.36% |
| CYP1A2 inhibition | - | 0.8879 | 88.79% |
| CYP2C8 inhibition | - | 0.8311 | 83.11% |
| CYP inhibitory promiscuity | - | 0.9806 | 98.06% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5993 | 59.93% |
| Eye corrosion | - | 0.9348 | 93.48% |
| Eye irritation | - | 0.7288 | 72.88% |
| Skin irritation | - | 0.7951 | 79.51% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7359 | 73.59% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5567 | 55.67% |
| skin sensitisation | - | 0.9217 | 92.17% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.7945 | 79.45% |
| Acute Oral Toxicity (c) | III | 0.5782 | 57.82% |
| Estrogen receptor binding | + | 0.6705 | 67.05% |
| Androgen receptor binding | - | 0.6495 | 64.95% |
| Thyroid receptor binding | - | 0.6192 | 61.92% |
| Glucocorticoid receptor binding | + | 0.6727 | 67.27% |
| Aromatase binding | + | 0.7004 | 70.04% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8870 | 88.70% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.8517 | 85.17% |
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 | 97.08% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.54% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.48% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.33% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.28% | 93.04% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.05% | 96.61% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.62% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.48% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.35% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.70% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.18% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.52% | 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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| There are no matching plants. |
| PubChem | 139591232 |
| LOTUS | LTS0174535 |
| wikiData | Q105191388 |