(6-Acetyloxy-3-ethenyl-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl) acetate
| Internal ID | 88ea45b9-9bdb-4492-ac2b-862ef1cd753b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (6-acetyloxy-3-ethenyl-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H36O6/c1-9-22(6)12-10-16-23(7)13-11-17(28-14(2)25)21(4,5)19(23)18(29-15(3)26)20(27)24(16,8)30-22/h9,16-19H,1,10-13H2,2-8H3 |
| InChI Key | NTWNEDDMBHPYAY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H36O6 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (6-Acetyloxy-3-ethenyl-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3f2a6590-843a-11ee-a70a-d1e7fccb839d.jpg "2D Structure of (6-Acetyloxy-3-ethenyl-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9691 | 96.91% |
| Caco-2 | - | 0.5264 | 52.64% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6486 | 64.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8755 | 87.55% |
| OATP1B3 inhibitior | + | 0.8461 | 84.61% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6451 | 64.51% |
| P-glycoprotein inhibitior | + | 0.6941 | 69.41% |
| P-glycoprotein substrate | - | 0.8730 | 87.30% |
| CYP3A4 substrate | + | 0.6915 | 69.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8577 | 85.77% |
| CYP3A4 inhibition | - | 0.5361 | 53.61% |
| CYP2C9 inhibition | - | 0.9195 | 91.95% |
| CYP2C19 inhibition | - | 0.7745 | 77.45% |
| CYP2D6 inhibition | - | 0.9619 | 96.19% |
| CYP1A2 inhibition | - | 0.6811 | 68.11% |
| CYP2C8 inhibition | - | 0.6459 | 64.59% |
| CYP inhibitory promiscuity | - | 0.9616 | 96.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6829 | 68.29% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.8821 | 88.21% |
| Skin irritation | - | 0.5611 | 56.11% |
| Skin corrosion | - | 0.8963 | 89.63% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7953 | 79.53% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6709 | 67.09% |
| skin sensitisation | - | 0.7436 | 74.36% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6136 | 61.36% |
| Acute Oral Toxicity (c) | III | 0.6399 | 63.99% |
| Estrogen receptor binding | + | 0.8641 | 86.41% |
| Androgen receptor binding | + | 0.5698 | 56.98% |
| Thyroid receptor binding | + | 0.6574 | 65.74% |
| Glucocorticoid receptor binding | + | 0.7992 | 79.92% |
| Aromatase binding | + | 0.6751 | 67.51% |
| PPAR gamma | + | 0.7026 | 70.26% |
| Honey bee toxicity | - | 0.6374 | 63.74% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 | 97.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.57% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.15% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.00% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.20% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.29% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.13% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 82.47% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.22% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.85% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.74% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.91% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.17% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14108797 |
| LOTUS | LTS0005403 |
| wikiData | Q105185710 |