(1R,3E,10R)-1-hydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione
| Internal ID | da7bf429-70f1-4c86-a1da-f7ff3a96abe5 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (1R,3E,10R)-1-hydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O4/c1-12-5-6-14-7-8-16-17(19(14,3)4)20(23,24-18(16)22)11-13(2)10-15(21)9-12/h10,14,23H,1,5-9,11H2,2-4H3/b13-10+/t14-,20-/m1/s1 |
| InChI Key | QNAHWGPUJHMUSP-HQANXYBLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O4 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,3E,10R)-1-hydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione](https://plantaedb.com/storage/docs/compounds/2023/07/11cc0e40-249f-11ee-8092-c3c058535b0b.jpg "2D Structure of (1R,3E,10R)-1-hydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | + | 0.7446 | 74.46% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7221 | 72.21% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.8722 | 87.22% |
| OATP1B3 inhibitior | + | 0.8301 | 83.01% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.5643 | 56.43% |
| P-glycoprotein inhibitior | - | 0.7822 | 78.22% |
| P-glycoprotein substrate | - | 0.8418 | 84.18% |
| CYP3A4 substrate | + | 0.6393 | 63.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8838 | 88.38% |
| CYP3A4 inhibition | - | 0.7054 | 70.54% |
| CYP2C9 inhibition | - | 0.7968 | 79.68% |
| CYP2C19 inhibition | - | 0.8575 | 85.75% |
| CYP2D6 inhibition | - | 0.9443 | 94.43% |
| CYP1A2 inhibition | - | 0.5763 | 57.63% |
| CYP2C8 inhibition | - | 0.6595 | 65.95% |
| CYP inhibitory promiscuity | - | 0.9613 | 96.13% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5776 | 57.76% |
| Eye corrosion | - | 0.9789 | 97.89% |
| Eye irritation | - | 0.8816 | 88.16% |
| Skin irritation | + | 0.6052 | 60.52% |
| Skin corrosion | - | 0.8923 | 89.23% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7083 | 70.83% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6302 | 63.02% |
| skin sensitisation | - | 0.7172 | 71.72% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6510 | 65.10% |
| Acute Oral Toxicity (c) | III | 0.4693 | 46.93% |
| Estrogen receptor binding | + | 0.5912 | 59.12% |
| Androgen receptor binding | - | 0.4888 | 48.88% |
| Thyroid receptor binding | - | 0.4877 | 48.77% |
| Glucocorticoid receptor binding | + | 0.7111 | 71.11% |
| Aromatase binding | + | 0.6603 | 66.03% |
| PPAR gamma | + | 0.6495 | 64.95% |
| Honey bee toxicity | - | 0.9033 | 90.33% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9908 | 99.08% |
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 | 97.82% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.36% | 95.56% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 93.35% | 92.51% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.85% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.16% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.11% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.11% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.01% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.62% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.40% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.39% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.18% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.53% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.42% | 97.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.95% | 97.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.41% | 82.69% |
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compound!
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