[(3R,4aS,5R,6aS,8S,10aS,10bR)-3-ethenyl-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-yl] acetate
| Internal ID | eaacf5f7-4652-450b-af31-2774f56ab064 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3R,4aS,5R,6aS,8S,10aS,10bR)-3-ethenyl-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C(C(CCC2(C3C1(OC(CC3)(C)C=C)C)C)O)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@H]2[C@](CC[C@@H](C2(C)C)O)([C@@H]3[C@@]1(O[C@@](CC3)(C)C=C)C)C |
| InChI | InChI=1S/C22H36O4/c1-8-20(5)11-9-15-21(6)12-10-17(24)19(3,4)16(21)13-18(25-14(2)23)22(15,7)26-20/h8,15-18,24H,1,9-13H2,2-7H3/t15-,16-,17+,18-,20+,21-,22+/m1/s1 |
| InChI Key | LZDBSHBOMBJCEC-RDNDVAJVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O4 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.26 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(3R,4aS,5R,6aS,8S,10aS,10bR)-3-ethenyl-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/dff52400-853f-11ee-a9d4-c1188bfdd5da.jpg "2D Structure of [(3R,4aS,5R,6aS,8S,10aS,10bR)-3-ethenyl-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9689 | 96.89% |
| Caco-2 | + | 0.6463 | 64.63% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7390 | 73.90% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.8928 | 89.28% |
| OATP1B3 inhibitior | + | 0.8937 | 89.37% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7071 | 70.71% |
| BSEP inhibitior | + | 0.6229 | 62.29% |
| P-glycoprotein inhibitior | - | 0.6075 | 60.75% |
| P-glycoprotein substrate | - | 0.8953 | 89.53% |
| CYP3A4 substrate | + | 0.7007 | 70.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8462 | 84.62% |
| CYP3A4 inhibition | + | 0.5231 | 52.31% |
| CYP2C9 inhibition | - | 0.8735 | 87.35% |
| CYP2C19 inhibition | - | 0.7322 | 73.22% |
| CYP2D6 inhibition | - | 0.9561 | 95.61% |
| CYP1A2 inhibition | - | 0.7584 | 75.84% |
| CYP2C8 inhibition | - | 0.6675 | 66.75% |
| CYP inhibitory promiscuity | - | 0.9741 | 97.41% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7287 | 72.87% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9278 | 92.78% |
| Skin irritation | + | 0.5194 | 51.94% |
| Skin corrosion | - | 0.9246 | 92.46% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6493 | 64.93% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.7834 | 78.34% |
| skin sensitisation | - | 0.7508 | 75.08% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4688 | 46.88% |
| Acute Oral Toxicity (c) | III | 0.6887 | 68.87% |
| Estrogen receptor binding | + | 0.8723 | 87.23% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.7272 | 72.72% |
| Glucocorticoid receptor binding | + | 0.8462 | 84.62% |
| Aromatase binding | + | 0.6841 | 68.41% |
| PPAR gamma | + | 0.7840 | 78.40% |
| Honey bee toxicity | - | 0.5559 | 55.59% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5555 | 55.55% |
| Fish aquatic toxicity | + | 0.9872 | 98.72% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.47% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.61% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.70% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.69% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.86% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.75% | 97.09% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 86.53% | 98.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.51% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.63% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.39% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.40% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.09% | 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 | 162888962 |
| LOTUS | LTS0230164 |
| wikiData | Q105159779 |