[(2R,3S,4aS,6aS,8R,10aR,10bS)-3-ethenyl-2-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] acetate
| Internal ID | df5ee1e3-eb8f-40d7-b98c-1e58258d694d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(2R,3S,4aS,6aS,8R,10aR,10bS)-3-ethenyl-2-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H36O4/c1-8-21(6)17(24)13-16-20(5)11-10-18(25-14(2)23)19(3,4)15(20)9-12-22(16,7)26-21/h8,15-18,24H,1,9-13H2,2-7H3/t15-,16+,17-,18-,20-,21+,22+/m1/s1 |
| InChI Key | RQAKPAGNCKWNAV-LMIIEUPDSA-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 [(2R,3S,4aS,6aS,8R,10aR,10bS)-3-ethenyl-2-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/eb842900-871b-11ee-8a2d-a7a55616c37f.jpg "2D Structure of [(2R,3S,4aS,6aS,8R,10aR,10bS)-3-ethenyl-2-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9741 | 97.41% |
| Caco-2 | + | 0.5753 | 57.53% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6345 | 63.45% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.8712 | 87.12% |
| OATP1B3 inhibitior | + | 0.9345 | 93.45% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6525 | 65.25% |
| P-glycoprotein inhibitior | - | 0.6548 | 65.48% |
| P-glycoprotein substrate | - | 0.8704 | 87.04% |
| CYP3A4 substrate | + | 0.6894 | 68.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8462 | 84.62% |
| CYP3A4 inhibition | + | 0.5338 | 53.38% |
| CYP2C9 inhibition | - | 0.9267 | 92.67% |
| CYP2C19 inhibition | - | 0.8521 | 85.21% |
| CYP2D6 inhibition | - | 0.9535 | 95.35% |
| CYP1A2 inhibition | - | 0.8206 | 82.06% |
| CYP2C8 inhibition | - | 0.5610 | 56.10% |
| CYP inhibitory promiscuity | - | 0.9821 | 98.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7310 | 73.10% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9246 | 92.46% |
| Skin irritation | + | 0.5052 | 50.52% |
| Skin corrosion | - | 0.9283 | 92.83% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5101 | 51.01% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6584 | 65.84% |
| skin sensitisation | - | 0.7032 | 70.32% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4789 | 47.89% |
| Acute Oral Toxicity (c) | III | 0.6680 | 66.80% |
| Estrogen receptor binding | + | 0.8507 | 85.07% |
| Androgen receptor binding | - | 0.5131 | 51.31% |
| Thyroid receptor binding | + | 0.6736 | 67.36% |
| Glucocorticoid receptor binding | + | 0.8335 | 83.35% |
| Aromatase binding | + | 0.7028 | 70.28% |
| PPAR gamma | + | 0.6412 | 64.12% |
| Honey bee toxicity | - | 0.5991 | 59.91% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5455 | 54.55% |
| Fish aquatic toxicity | + | 0.9832 | 98.32% |
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 | 96.33% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.40% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.27% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.75% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.72% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.05% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.23% | 92.94% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.11% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.05% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.95% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.87% | 96.77% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.01% | 98.10% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.89% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.69% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.38% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.27% | 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 | 101293627 |
| LOTUS | LTS0221654 |
| wikiData | Q105243181 |