9-Ethenyl-8-hydroxy-3a,9,11b-trimethyl-3,4,5,5a,8,10,11,11c-octahydro-[2]benzofuro[6,7-c]isochromene-1,7-dione
| Internal ID | d1c63efc-a88a-4684-9dc1-587595a80f96 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 9-ethenyl-8-hydroxy-3a,9,11b-trimethyl-3,4,5,5a,8,10,11,11c-octahydro-[2]benzofuro[6,7-c]isochromene-1,7-dione |
| SMILES (Canonical) | CC12CCC3C(C1C(=O)OC2)(C4=C(C(C(CC4)(C)C=C)O)C(=O)O3)C |
| SMILES (Isomeric) | CC12CCC3C(C1C(=O)OC2)(C4=C(C(C(CC4)(C)C=C)O)C(=O)O3)C |
| InChI | InChI=1S/C20H26O5/c1-5-18(2)8-6-11-13(15(18)21)16(22)25-12-7-9-19(3)10-24-17(23)14(19)20(11,12)4/h5,12,14-15,21H,1,6-10H2,2-4H3 |
| InChI Key | JIFZPERIJOXNRO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O5 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 9-Ethenyl-8-hydroxy-3a,9,11b-trimethyl-3,4,5,5a,8,10,11,11c-octahydro-[2]benzofuro[6,7-c]isochromene-1,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d58bbaa0-86aa-11ee-9cee-1f5c429389b4.jpg "2D Structure of 9-Ethenyl-8-hydroxy-3a,9,11b-trimethyl-3,4,5,5a,8,10,11,11c-octahydro-[2]benzofuro[6,7-c]isochromene-1,7-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9819 | 98.19% |
| Caco-2 | + | 0.5179 | 51.79% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8764 | 87.64% |
| OATP2B1 inhibitior | - | 0.8623 | 86.23% |
| OATP1B1 inhibitior | + | 0.8820 | 88.20% |
| OATP1B3 inhibitior | + | 0.8655 | 86.55% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5230 | 52.30% |
| BSEP inhibitior | + | 0.5988 | 59.88% |
| P-glycoprotein inhibitior | - | 0.7171 | 71.71% |
| P-glycoprotein substrate | - | 0.7505 | 75.05% |
| CYP3A4 substrate | + | 0.6313 | 63.13% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.8995 | 89.95% |
| CYP3A4 inhibition | - | 0.7897 | 78.97% |
| CYP2C9 inhibition | - | 0.8792 | 87.92% |
| CYP2C19 inhibition | - | 0.9368 | 93.68% |
| CYP2D6 inhibition | - | 0.9591 | 95.91% |
| CYP1A2 inhibition | - | 0.7511 | 75.11% |
| CYP2C8 inhibition | - | 0.8155 | 81.55% |
| CYP inhibitory promiscuity | - | 0.9613 | 96.13% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5213 | 52.13% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.8705 | 87.05% |
| Skin irritation | + | 0.6013 | 60.13% |
| Skin corrosion | - | 0.9063 | 90.63% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6053 | 60.53% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6199 | 61.99% |
| skin sensitisation | - | 0.8669 | 86.69% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.7545 | 75.45% |
| Acute Oral Toxicity (c) | III | 0.5383 | 53.83% |
| Estrogen receptor binding | + | 0.7325 | 73.25% |
| Androgen receptor binding | + | 0.6402 | 64.02% |
| Thyroid receptor binding | + | 0.5989 | 59.89% |
| Glucocorticoid receptor binding | + | 0.7459 | 74.59% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5300 | 53.00% |
| Honey bee toxicity | - | 0.7561 | 75.61% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9946 | 99.46% |
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 | 94.45% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.30% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.25% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.75% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.87% | 98.95% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.48% | 97.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.17% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.67% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.35% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.22% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.70% | 91.49% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.51% | 93.03% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.99% | 96.43% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.76% | 95.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.68% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162814846 |
| LOTUS | LTS0265359 |
| wikiData | Q104169565 |