Sch 49028
| Internal ID | 2463b7e2-baf0-4b41-92b6-99a947a331d0 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans |
| IUPAC Name | (5R,7S,10Z,14R,15S)-7,11,14,15-tetramethyl-3,6-dioxatetracyclo[12.4.0.04,18.05,7]octadeca-1(18),10-diene-4,17-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O4/c1-12-6-5-8-19(4)17(24-19)20(22)16-14(11-23-20)18(3,9-7-12)13(2)10-15(16)21/h6,13,15,17,21-22H,5,7-11H2,1-4H3/b12-6-/t13-,15?,17+,18+,19-,20?/m0/s1 |
| InChI Key | QERBULPKWCHSBH-CFDRSBGGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 62.20 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 3.09 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9625 | 96.25% |
| Caco-2 | + | 0.7825 | 78.25% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6637 | 66.37% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.9279 | 92.79% |
| OATP1B3 inhibitior | + | 0.9599 | 95.99% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5852 | 58.52% |
| BSEP inhibitior | - | 0.5115 | 51.15% |
| P-glycoprotein inhibitior | - | 0.8243 | 82.43% |
| P-glycoprotein substrate | - | 0.6998 | 69.98% |
| CYP3A4 substrate | + | 0.6237 | 62.37% |
| CYP2C9 substrate | - | 0.6062 | 60.62% |
| CYP2D6 substrate | - | 0.8009 | 80.09% |
| CYP3A4 inhibition | - | 0.8768 | 87.68% |
| CYP2C9 inhibition | - | 0.8185 | 81.85% |
| CYP2C19 inhibition | - | 0.8980 | 89.80% |
| CYP2D6 inhibition | - | 0.9344 | 93.44% |
| CYP1A2 inhibition | - | 0.7906 | 79.06% |
| CYP2C8 inhibition | + | 0.5981 | 59.81% |
| CYP inhibitory promiscuity | - | 0.9207 | 92.07% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.4248 | 42.48% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9384 | 93.84% |
| Skin irritation | + | 0.4907 | 49.07% |
| Skin corrosion | - | 0.9298 | 92.98% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4263 | 42.63% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5234 | 52.34% |
| skin sensitisation | - | 0.8716 | 87.16% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7310 | 73.10% |
| Acute Oral Toxicity (c) | III | 0.5191 | 51.91% |
| Estrogen receptor binding | + | 0.5297 | 52.97% |
| Androgen receptor binding | + | 0.5861 | 58.61% |
| Thyroid receptor binding | + | 0.7172 | 71.72% |
| Glucocorticoid receptor binding | + | 0.6739 | 67.39% |
| Aromatase binding | - | 0.5301 | 53.01% |
| PPAR gamma | - | 0.5140 | 51.40% |
| Honey bee toxicity | - | 0.6938 | 69.38% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9466 | 94.66% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.41% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.67% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.02% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.90% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.87% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.87% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.48% | 86.33% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.04% | 86.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.68% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.62% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.81% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.18% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587525 |
| LOTUS | LTS0002921 |
| wikiData | Q77568215 |