[(3R,5aS,6R,9aS)-6-[2-[(5aR,6S,7S,9aS)-6-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,7,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-2,2,5a-trimethyl-7-methylidene-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] acetate
| Internal ID | b7e6746a-3233-4465-b4ca-edd06ac01e80 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3R,5aS,6R,9aS)-6-[2-[(5aR,6S,7S,9aS)-6-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,7,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-2,2,5a-trimethyl-7-methylidene-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H52O6/c1-20-10-12-26-30(8,17-16-25(36-22(3)33)29(6,7)37-26)23(20)14-19-32(35)21(2)11-13-27-31(32,9)18-15-24(34)28(4,5)38-27/h21,23,25-27,35H,1,10-19H2,2-9H3/t21-,23+,25+,26-,27-,30-,31+,32-/m0/s1 |
| InChI Key | WZPVVCITGYFTEY-SYGGFZANSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C32H52O6 |
| Molecular Weight | 532.80 g/mol |
| Exact Mass | 532.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 6.32 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| BDBM50478852 |
![2D Structure of [(3R,5aS,6R,9aS)-6-[2-[(5aR,6S,7S,9aS)-6-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,7,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-2,2,5a-trimethyl-7-methylidene-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/510f2b40-80ce-11ee-8174-25b5267fe1ef.jpg "2D Structure of [(3R,5aS,6R,9aS)-6-[2-[(5aR,6S,7S,9aS)-6-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,7,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-2,2,5a-trimethyl-7-methylidene-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9759 | 97.59% |
| Caco-2 | - | 0.7264 | 72.64% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7474 | 74.74% |
| OATP2B1 inhibitior | - | 0.7071 | 70.71% |
| OATP1B1 inhibitior | + | 0.8243 | 82.43% |
| OATP1B3 inhibitior | - | 0.3305 | 33.05% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8577 | 85.77% |
| P-glycoprotein inhibitior | + | 0.6738 | 67.38% |
| P-glycoprotein substrate | - | 0.6428 | 64.28% |
| CYP3A4 substrate | + | 0.7096 | 70.96% |
| CYP2C9 substrate | - | 0.8125 | 81.25% |
| CYP2D6 substrate | - | 0.8707 | 87.07% |
| CYP3A4 inhibition | + | 0.5741 | 57.41% |
| CYP2C9 inhibition | - | 0.6660 | 66.60% |
| CYP2C19 inhibition | - | 0.7120 | 71.20% |
| CYP2D6 inhibition | - | 0.9564 | 95.64% |
| CYP1A2 inhibition | - | 0.8020 | 80.20% |
| CYP2C8 inhibition | + | 0.6481 | 64.81% |
| CYP inhibitory promiscuity | - | 0.9451 | 94.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.6586 | 65.86% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9178 | 91.78% |
| Skin irritation | + | 0.5320 | 53.20% |
| Skin corrosion | - | 0.9335 | 93.35% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5782 | 57.82% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5652 | 56.52% |
| skin sensitisation | - | 0.7817 | 78.17% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4602 | 46.02% |
| Acute Oral Toxicity (c) | III | 0.5219 | 52.19% |
| Estrogen receptor binding | + | 0.5392 | 53.92% |
| Androgen receptor binding | + | 0.7122 | 71.22% |
| Thyroid receptor binding | - | 0.5152 | 51.52% |
| Glucocorticoid receptor binding | + | 0.6706 | 67.06% |
| Aromatase binding | + | 0.6771 | 67.71% |
| PPAR gamma | + | 0.5880 | 58.80% |
| Honey bee toxicity | - | 0.7273 | 72.73% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 | 96.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.85% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.23% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.46% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.21% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.14% | 97.28% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.60% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.46% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.51% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.37% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.33% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.94% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.29% | 99.23% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.21% | 89.05% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.81% | 93.04% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 81.36% | 90.48% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.38% | 91.19% |
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 | 16099424 |
| LOTUS | LTS0187614 |
| wikiData | Q105323389 |