[6-[2-(2,2,5a-Trimethyl-7-methylidene-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl)ethyl]-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-7-yl] acetate
| Internal ID | b9c7fc5c-9ad7-4e20-b059-9942ff019649 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [6-[2-(2,2,5a-trimethyl-7-methylidene-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl)ethyl]-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-7-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1(CCC2C(C1CCC3C(=C)CCC4C3(CCC(=O)C(O4)(C)C)C)(CCC(=O)C(O2)(C)C)C)C |
| SMILES (Isomeric) | CC(=O)OC1(CCC2C(C1CCC3C(=C)CCC4C3(CCC(=O)C(O4)(C)C)C)(CCC(=O)C(O2)(C)C)C)C |
| InChI | InChI=1S/C32H50O6/c1-20-10-13-26-30(7,17-14-24(34)28(3,4)37-26)22(20)11-12-23-31(8)18-15-25(35)29(5,6)38-27(31)16-19-32(23,9)36-21(2)33/h22-23,26-27H,1,10-19H2,2-9H3 |
| InChI Key | HRSQFFHMVXOYJN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O6 |
| Molecular Weight | 530.70 g/mol |
| Exact Mass | 530.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 6.53 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [6-[2-(2,2,5a-Trimethyl-7-methylidene-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl)ethyl]-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c1828bf0-81e5-11ee-a774-35ca1b760659.jpg "2D Structure of [6-[2-(2,2,5a-Trimethyl-7-methylidene-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl)ethyl]-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-7-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9838 | 98.38% |
| Caco-2 | - | 0.6781 | 67.81% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7483 | 74.83% |
| OATP2B1 inhibitior | - | 0.7202 | 72.02% |
| OATP1B1 inhibitior | + | 0.8709 | 87.09% |
| OATP1B3 inhibitior | - | 0.2812 | 28.12% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9429 | 94.29% |
| P-glycoprotein inhibitior | + | 0.7345 | 73.45% |
| P-glycoprotein substrate | - | 0.7484 | 74.84% |
| CYP3A4 substrate | + | 0.6547 | 65.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8577 | 85.77% |
| CYP3A4 inhibition | - | 0.5961 | 59.61% |
| CYP2C9 inhibition | - | 0.8378 | 83.78% |
| CYP2C19 inhibition | - | 0.7953 | 79.53% |
| CYP2D6 inhibition | - | 0.9450 | 94.50% |
| CYP1A2 inhibition | - | 0.7814 | 78.14% |
| CYP2C8 inhibition | + | 0.4811 | 48.11% |
| CYP inhibitory promiscuity | - | 0.8749 | 87.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8643 | 86.43% |
| Carcinogenicity (trinary) | Non-required | 0.6593 | 65.93% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.8967 | 89.67% |
| Skin irritation | - | 0.5852 | 58.52% |
| Skin corrosion | - | 0.9426 | 94.26% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5177 | 51.77% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5077 | 50.77% |
| skin sensitisation | - | 0.6711 | 67.11% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5602 | 56.02% |
| Acute Oral Toxicity (c) | III | 0.6740 | 67.40% |
| Estrogen receptor binding | + | 0.6190 | 61.90% |
| Androgen receptor binding | + | 0.7085 | 70.85% |
| Thyroid receptor binding | + | 0.5905 | 59.05% |
| Glucocorticoid receptor binding | + | 0.7422 | 74.22% |
| Aromatase binding | + | 0.7258 | 72.58% |
| PPAR gamma | + | 0.6061 | 60.61% |
| Honey bee toxicity | - | 0.8240 | 82.40% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.45% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.16% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.91% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.19% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.11% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.43% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.07% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.95% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.70% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.36% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.93% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.70% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73119606 |
| LOTUS | LTS0121956 |
| wikiData | Q105032824 |