[(3R,4aS,6S,6aS,8R,10S,10aR,10bS)-8-bromo-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-10-yl] acetate
| Internal ID | 2de4d407-e00d-4987-a205-c7f1d43f01f1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3R,4aS,6S,6aS,8R,10S,10aR,10bS)-8-bromo-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-10-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC(C(C2C1(C3CCC(OC3(CC2O)C)(C)C=C)C)(C)C)Br |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@H](C([C@@H]2[C@@]1([C@@H]3CC[C@](O[C@]3(C[C@@H]2O)C)(C)C=C)C)(C)C)Br |
| InChI | InChI=1S/C22H35BrO4/c1-8-20(5)10-9-15-21(6,27-20)12-14(25)18-19(3,4)16(23)11-17(22(15,18)7)26-13(2)24/h8,14-18,25H,1,9-12H2,2-7H3/t14-,15+,16+,17-,18+,20-,21-,22+/m0/s1 |
| InChI Key | JPPHIVOLANTITC-VUHIERMNSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H35BrO4 |
| Molecular Weight | 443.40 g/mol |
| Exact Mass | 442.17187 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.63 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(3R,4aS,6S,6aS,8R,10S,10aR,10bS)-8-bromo-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-10-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9f81a070-856d-11ee-b9ff-1bbcbe1cd003.jpg "2D Structure of [(3R,4aS,6S,6aS,8R,10S,10aR,10bS)-8-bromo-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-10-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9827 | 98.27% |
| Caco-2 | + | 0.6858 | 68.58% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4639 | 46.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8708 | 87.08% |
| OATP1B3 inhibitior | + | 0.9075 | 90.75% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.4673 | 46.73% |
| P-glycoprotein inhibitior | - | 0.6040 | 60.40% |
| P-glycoprotein substrate | - | 0.8138 | 81.38% |
| CYP3A4 substrate | + | 0.6948 | 69.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8454 | 84.54% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.7499 | 74.99% |
| CYP2C19 inhibition | - | 0.8742 | 87.42% |
| CYP2D6 inhibition | - | 0.9464 | 94.64% |
| CYP1A2 inhibition | - | 0.8228 | 82.28% |
| CYP2C8 inhibition | + | 0.4896 | 48.96% |
| CYP inhibitory promiscuity | - | 0.9678 | 96.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8472 | 84.72% |
| Carcinogenicity (trinary) | Non-required | 0.5833 | 58.33% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.9673 | 96.73% |
| Skin irritation | - | 0.5834 | 58.34% |
| Skin corrosion | - | 0.9218 | 92.18% |
| Ames mutagenesis | - | 0.6634 | 66.34% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4085 | 40.85% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7537 | 75.37% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6912 | 69.12% |
| Acute Oral Toxicity (c) | III | 0.6071 | 60.71% |
| Estrogen receptor binding | + | 0.8704 | 87.04% |
| Androgen receptor binding | + | 0.5625 | 56.25% |
| Thyroid receptor binding | + | 0.7844 | 78.44% |
| Glucocorticoid receptor binding | + | 0.8209 | 82.09% |
| Aromatase binding | + | 0.7275 | 72.75% |
| PPAR gamma | + | 0.7075 | 70.75% |
| Honey bee toxicity | - | 0.5970 | 59.70% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5245 | 52.45% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.85% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.45% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.03% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.62% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.50% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.14% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.97% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.95% | 82.69% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.84% | 89.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.58% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.55% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.35% | 99.23% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.32% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.28% | 86.33% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.27% | 95.38% |
| CHEMBL5028 | O14672 | ADAM10 | 80.14% | 97.50% |
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 | 636712 |
| LOTUS | LTS0164174 |
| wikiData | Q105133059 |