[(2R,3S,4aS,6aS,8R,10aR,10bS)-2-acetyloxy-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] acetate
| Internal ID | f718a4a9-dc30-440c-a0a4-e0230693c79e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(2R,3S,4aS,6aS,8R,10aR,10bS)-2-acetyloxy-3-ethenyl-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/C24H38O5/c1-9-23(7)20(28-16(3)26)14-18-22(6)12-11-19(27-15(2)25)21(4,5)17(22)10-13-24(18,8)29-23/h9,17-20H,1,10-14H2,2-8H3/t17-,18+,19-,20-,22-,23+,24+/m1/s1 |
| InChI Key | IFSVDRCNVACXNB-FDTBGVKSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H38O5 |
| Molecular Weight | 406.60 g/mol |
| Exact Mass | 406.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.83 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4aS,6aS,8R,10aR,10bS)-2-acetyloxy-3-ethenyl-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/afd0a750-8725-11ee-8a35-479452eda9a2.jpg "2D Structure of [(2R,3S,4aS,6aS,8R,10aR,10bS)-2-acetyloxy-3-ethenyl-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 | + | 0.9714 | 97.14% |
| Caco-2 | + | 0.5166 | 51.66% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7048 | 70.48% |
| OATP2B1 inhibitior | - | 0.8629 | 86.29% |
| OATP1B1 inhibitior | + | 0.8807 | 88.07% |
| OATP1B3 inhibitior | + | 0.8878 | 88.78% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.5962 | 59.62% |
| P-glycoprotein inhibitior | + | 0.5876 | 58.76% |
| P-glycoprotein substrate | - | 0.8958 | 89.58% |
| CYP3A4 substrate | + | 0.6794 | 67.94% |
| CYP2C9 substrate | - | 0.8006 | 80.06% |
| CYP2D6 substrate | - | 0.8582 | 85.82% |
| CYP3A4 inhibition | - | 0.5341 | 53.41% |
| CYP2C9 inhibition | - | 0.9225 | 92.25% |
| CYP2C19 inhibition | - | 0.7758 | 77.58% |
| CYP2D6 inhibition | - | 0.9534 | 95.34% |
| CYP1A2 inhibition | - | 0.7929 | 79.29% |
| CYP2C8 inhibition | - | 0.6330 | 63.30% |
| CYP inhibitory promiscuity | - | 0.9569 | 95.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7023 | 70.23% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.8587 | 85.87% |
| Skin irritation | - | 0.5805 | 58.05% |
| Skin corrosion | - | 0.9109 | 91.09% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3858 | 38.58% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6959 | 69.59% |
| skin sensitisation | - | 0.7054 | 70.54% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5242 | 52.42% |
| Acute Oral Toxicity (c) | III | 0.6454 | 64.54% |
| Estrogen receptor binding | + | 0.8919 | 89.19% |
| Androgen receptor binding | - | 0.4944 | 49.44% |
| Thyroid receptor binding | + | 0.7273 | 72.73% |
| Glucocorticoid receptor binding | + | 0.7643 | 76.43% |
| Aromatase binding | + | 0.7602 | 76.02% |
| PPAR gamma | + | 0.7709 | 77.09% |
| Honey bee toxicity | - | 0.5829 | 58.29% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5555 | 55.55% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 | 93.69% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.84% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.47% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.21% | 83.82% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.09% | 98.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.18% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.47% | 89.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.24% | 95.58% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.01% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.38% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.31% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.03% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.24% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.75% | 89.05% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.58% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.10% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101293629 |
| LOTUS | LTS0268067 |
| wikiData | Q105112349 |