(5-acetyloxy-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl) acetate
| Internal ID | 6c2f2dc1-19df-4456-b04b-84b3d61a4a7b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5-acetyloxy-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H38O6/c1-9-22(6)12-10-16-23(7)13-11-17(28-14(2)25)21(4,5)19(23)18(27)20(29-15(3)26)24(16,8)30-22/h9,16-20,27H,1,10-13H2,2-8H3 |
| InChI Key | CPXUZWJJNBFVEE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H38O6 |
| Molecular Weight | 422.60 g/mol |
| Exact Mass | 422.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (5-acetyloxy-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/003a0a20-8681-11ee-8ff2-15617bb6eedd.jpg "2D Structure of (5-acetyloxy-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9224 | 92.24% |
| Caco-2 | - | 0.5895 | 58.95% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6865 | 68.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8898 | 88.98% |
| OATP1B3 inhibitior | + | 0.8535 | 85.35% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7095 | 70.95% |
| P-glycoprotein inhibitior | + | 0.5902 | 59.02% |
| P-glycoprotein substrate | - | 0.9123 | 91.23% |
| CYP3A4 substrate | + | 0.6762 | 67.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8462 | 84.62% |
| CYP3A4 inhibition | - | 0.5132 | 51.32% |
| CYP2C9 inhibition | - | 0.9145 | 91.45% |
| CYP2C19 inhibition | - | 0.8312 | 83.12% |
| CYP2D6 inhibition | - | 0.9623 | 96.23% |
| CYP1A2 inhibition | - | 0.6772 | 67.72% |
| CYP2C8 inhibition | - | 0.5998 | 59.98% |
| CYP inhibitory promiscuity | - | 0.9750 | 97.50% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7017 | 70.17% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9323 | 93.23% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9043 | 90.43% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3989 | 39.89% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.8125 | 81.25% |
| skin sensitisation | - | 0.7935 | 79.35% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6101 | 61.01% |
| Acute Oral Toxicity (c) | III | 0.6859 | 68.59% |
| Estrogen receptor binding | + | 0.8935 | 89.35% |
| Androgen receptor binding | + | 0.5453 | 54.53% |
| Thyroid receptor binding | + | 0.6365 | 63.65% |
| Glucocorticoid receptor binding | + | 0.8107 | 81.07% |
| Aromatase binding | + | 0.7549 | 75.49% |
| PPAR gamma | + | 0.7053 | 70.53% |
| Honey bee toxicity | - | 0.5839 | 58.39% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9920 | 99.20% |
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 | 96.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.91% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.32% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.25% | 95.89% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.69% | 82.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.33% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.83% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.44% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.15% | 97.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.73% | 92.94% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.71% | 91.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.35% | 97.14% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 80.91% | 94.05% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.60% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.34% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.22% | 95.89% |
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 | 14108799 |
| LOTUS | LTS0243397 |
| wikiData | Q104967837 |