1alpha,10alpha-Epoxy-7alpha-hydroxyeremophil-11(13)-en-12,8beta-olide
| Internal ID | 9fbc9e6c-4fd0-4820-9e42-387e8a966973 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (1R,3R,7S,9R,10S,13S)-7-hydroxy-9,10-dimethyl-6-methylidene-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one |
| SMILES (Canonical) | CC1CCC2C3(C1(CC4(C(C3)OC(=O)C4=C)O)C)O2 |
| SMILES (Isomeric) | C[C@H]1CC[C@H]2[C@@]3([C@@]1(C[C@]4([C@@H](C3)OC(=O)C4=C)O)C)O2 |
| InChI | InChI=1S/C15H20O4/c1-8-4-5-10-15(19-10)6-11-14(17,7-13(8,15)3)9(2)12(16)18-11/h8,10-11,17H,2,4-7H2,1,3H3/t8-,10-,11+,13+,14-,15-/m0/s1 |
| InChI Key | MTWJZPQSLLTADW-CVMXMQRSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H20O4 |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.57 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (1R,3R,7S,9R,10S,13S)-7-hydroxy-9,10-dimethyl-6-methylidene-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one |
| (1R,3R,7S,9R,10S,13S)-7-hydroxy-9,10-dimethyl-6-methylidene-4,14-dioxatetracyclo(7.5.0.01,13.03,7)tetradecan-5-one |
| RefChem:79577 |
| CHEMBL1097906 |
| CHEBI:226092 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | + | 0.7852 | 78.52% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6777 | 67.77% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.9287 | 92.87% |
| OATP1B3 inhibitior | + | 0.9281 | 92.81% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.9524 | 95.24% |
| P-glycoprotein inhibitior | - | 0.8945 | 89.45% |
| P-glycoprotein substrate | - | 0.8755 | 87.55% |
| CYP3A4 substrate | + | 0.5868 | 58.68% |
| CYP2C9 substrate | - | 0.8022 | 80.22% |
| CYP2D6 substrate | - | 0.8572 | 85.72% |
| CYP3A4 inhibition | - | 0.5210 | 52.10% |
| CYP2C9 inhibition | - | 0.8525 | 85.25% |
| CYP2C19 inhibition | - | 0.8660 | 86.60% |
| CYP2D6 inhibition | - | 0.9405 | 94.05% |
| CYP1A2 inhibition | - | 0.5938 | 59.38% |
| CYP2C8 inhibition | - | 0.9046 | 90.46% |
| CYP inhibitory promiscuity | - | 0.9605 | 96.05% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5148 | 51.48% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9054 | 90.54% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8904 | 89.04% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5171 | 51.71% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5524 | 55.24% |
| skin sensitisation | - | 0.7651 | 76.51% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6039 | 60.39% |
| Acute Oral Toxicity (c) | IV | 0.3638 | 36.38% |
| Estrogen receptor binding | + | 0.6013 | 60.13% |
| Androgen receptor binding | + | 0.5652 | 56.52% |
| Thyroid receptor binding | + | 0.6231 | 62.31% |
| Glucocorticoid receptor binding | + | 0.6094 | 60.94% |
| Aromatase binding | + | 0.6726 | 67.26% |
| PPAR gamma | + | 0.5546 | 55.46% |
| Honey bee toxicity | - | 0.8959 | 89.59% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9920 | 99.20% |
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 | 92.69% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.60% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.65% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.22% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.08% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.63% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.97% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.68% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.53% | 96.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.17% | 97.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.83% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.24% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.74% | 100.00% |
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 | 46211047 |
| LOTUS | LTS0052253 |
| wikiData | Q105171931 |