[(1R)-2-[(1R,2S,4aS,4bS,8aS,10aS)-2-formyl-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-1-yl]-1-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl] acetate
| Internal ID | 8e613258-b604-4bed-9441-c168aba5e625 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Cheilanthane sesterterpenoids |
| IUPAC Name | [(1R)-2-[(1R,2S,4aS,4bS,8aS,10aS)-2-formyl-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-1-yl]-1-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40O6/c1-16(29)32-20(18-13-23(30)33-24(18)31)14-19-17(15-28)7-8-22-26(19,4)12-9-21-25(2,3)10-6-11-27(21,22)5/h13,15,17,19-22,24,31H,6-12,14H2,1-5H3/t17-,19-,20-,21+,22+,24?,26+,27+/m1/s1 |
| InChI Key | QPTVAYUFYIWGFW-WVWHCSABSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O6 |
| Molecular Weight | 460.60 g/mol |
| Exact Mass | 460.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.58 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1R)-2-[(1R,2S,4aS,4bS,8aS,10aS)-2-formyl-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-1-yl]-1-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1e1b4600-85c7-11ee-bb7e-63e5f475942a.jpg "2D Structure of [(1R)-2-[(1R,2S,4aS,4bS,8aS,10aS)-2-formyl-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-1-yl]-1-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9854 | 98.54% |
| Caco-2 | - | 0.7358 | 73.58% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7701 | 77.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8232 | 82.32% |
| OATP1B3 inhibitior | - | 0.3671 | 36.71% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9835 | 98.35% |
| P-glycoprotein inhibitior | + | 0.6719 | 67.19% |
| P-glycoprotein substrate | - | 0.6904 | 69.04% |
| CYP3A4 substrate | + | 0.6966 | 69.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8913 | 89.13% |
| CYP3A4 inhibition | - | 0.5854 | 58.54% |
| CYP2C9 inhibition | - | 0.7780 | 77.80% |
| CYP2C19 inhibition | - | 0.8182 | 81.82% |
| CYP2D6 inhibition | - | 0.9493 | 94.93% |
| CYP1A2 inhibition | - | 0.6087 | 60.87% |
| CYP2C8 inhibition | + | 0.5216 | 52.16% |
| CYP inhibitory promiscuity | - | 0.7611 | 76.11% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5978 | 59.78% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9215 | 92.15% |
| Skin irritation | + | 0.5872 | 58.72% |
| Skin corrosion | - | 0.9209 | 92.09% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6868 | 68.68% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5549 | 55.49% |
| skin sensitisation | - | 0.7867 | 78.67% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6914 | 69.14% |
| Acute Oral Toxicity (c) | I | 0.4198 | 41.98% |
| Estrogen receptor binding | + | 0.8988 | 89.88% |
| Androgen receptor binding | + | 0.6381 | 63.81% |
| Thyroid receptor binding | + | 0.5822 | 58.22% |
| Glucocorticoid receptor binding | + | 0.8462 | 84.62% |
| Aromatase binding | + | 0.7841 | 78.41% |
| PPAR gamma | + | 0.6570 | 65.70% |
| Honey bee toxicity | - | 0.7546 | 75.46% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.33% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.32% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.72% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.11% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.52% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.24% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.91% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.95% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.73% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.31% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.24% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.71% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.47% | 95.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.30% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.22% | 86.33% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 82.65% | 95.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.48% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.39% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.37% | 93.04% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.63% | 89.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.70% | 100.00% |
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 | 11539871 |
| LOTUS | LTS0214584 |
| wikiData | Q105225599 |