[7-acetyloxy-6-[2-(3-hydroxy-2,2,5a-trimethyl-7-methylidene-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl)ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] acetate
| Internal ID | 95b88310-bfbd-42e3-92af-99f088361faa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [7-acetyloxy-6-[2-(3-hydroxy-2,2,5a-trimethyl-7-methylidene-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl)ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C(CCC(C2CCC3C(=C)CCC4C3(CCC(C(O4)(C)C)O)C)(C)OC(=O)C)OC1(C)C)C |
| SMILES (Isomeric) | CC(=O)OC1CCC2(C(CCC(C2CCC3C(=C)CCC4C3(CCC(C(O4)(C)C)O)C)(C)OC(=O)C)OC1(C)C)C |
| InChI | InChI=1S/C34H56O7/c1-21-11-14-28-32(8,18-15-26(37)30(4,5)40-28)24(21)12-13-25-33(9)19-16-27(38-22(2)35)31(6,7)41-29(33)17-20-34(25,10)39-23(3)36/h24-29,37H,1,11-20H2,2-10H3 |
| InChI Key | FIPFCWUZHBERNZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H56O7 |
| Molecular Weight | 576.80 g/mol |
| Exact Mass | 576.40260412 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 6.69 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [7-acetyloxy-6-[2-(3-hydroxy-2,2,5a-trimethyl-7-methylidene-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl)ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6dfe9f70-8541-11ee-9f62-dfc07d492b55.jpg "2D Structure of [7-acetyloxy-6-[2-(3-hydroxy-2,2,5a-trimethyl-7-methylidene-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl)ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9854 | 98.54% |
| Caco-2 | - | 0.7619 | 76.19% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7702 | 77.02% |
| OATP2B1 inhibitior | - | 0.7115 | 71.15% |
| OATP1B1 inhibitior | + | 0.8443 | 84.43% |
| OATP1B3 inhibitior | - | 0.2213 | 22.13% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8110 | 81.10% |
| P-glycoprotein inhibitior | + | 0.7303 | 73.03% |
| P-glycoprotein substrate | - | 0.6199 | 61.99% |
| CYP3A4 substrate | + | 0.7104 | 71.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8462 | 84.62% |
| CYP3A4 inhibition | + | 0.5921 | 59.21% |
| CYP2C9 inhibition | - | 0.7375 | 73.75% |
| CYP2C19 inhibition | - | 0.8292 | 82.92% |
| CYP2D6 inhibition | - | 0.9494 | 94.94% |
| CYP1A2 inhibition | - | 0.8758 | 87.58% |
| CYP2C8 inhibition | + | 0.6470 | 64.70% |
| CYP inhibitory promiscuity | - | 0.9547 | 95.47% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.6951 | 69.51% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9071 | 90.71% |
| Skin irritation | - | 0.5266 | 52.66% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6348 | 63.48% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6601 | 66.01% |
| skin sensitisation | - | 0.7169 | 71.69% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6177 | 61.77% |
| Acute Oral Toxicity (c) | III | 0.6119 | 61.19% |
| Estrogen receptor binding | + | 0.6379 | 63.79% |
| Androgen receptor binding | + | 0.6995 | 69.95% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7197 | 71.97% |
| Aromatase binding | + | 0.7159 | 71.59% |
| PPAR gamma | + | 0.6248 | 62.48% |
| Honey bee toxicity | - | 0.7429 | 74.29% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6155 | 61.55% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 | 95.66% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.66% | 91.11% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 92.14% | 97.28% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.78% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.69% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.89% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.30% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.28% | 89.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.99% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.65% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.50% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.33% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.19% | 95.93% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.18% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.61% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.36% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.11% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.88% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.77% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14846240 |
| LOTUS | LTS0137631 |
| wikiData | Q104995808 |