[(4aS,4bR,6S,6aR,9R,10aS,10bR,12aS)-8-formyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
| Internal ID | 9498a193-56b4-4145-ba60-64f30bc97ce1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(4aS,4bR,6S,6aR,9R,10aS,10bR,12aS)-8-formyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H40O4/c1-16(28)30-22-13-21-24(4)10-7-9-23(2,3)19(24)8-11-25(21,5)20-12-18(29)17(15-27)14-26(20,22)6/h14-15,18-22,29H,7-13H2,1-6H3/t18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 |
| InChI Key | SRMCXSOBWOJXSU-PJFQAKDASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H40O4 |
| Molecular Weight | 416.60 g/mol |
| Exact Mass | 416.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(4aS,4bR,6S,6aR,9R,10aS,10bR,12aS)-8-formyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/40e0db70-85ed-11ee-a960-1f58157c8579.jpg "2D Structure of [(4aS,4bR,6S,6aR,9R,10aS,10bR,12aS)-8-formyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.5285 | 52.85% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8202 | 82.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7890 | 78.90% |
| OATP1B3 inhibitior | + | 0.8762 | 87.62% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9240 | 92.40% |
| P-glycoprotein inhibitior | - | 0.5153 | 51.53% |
| P-glycoprotein substrate | - | 0.7962 | 79.62% |
| CYP3A4 substrate | + | 0.6726 | 67.26% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.8848 | 88.48% |
| CYP3A4 inhibition | - | 0.7042 | 70.42% |
| CYP2C9 inhibition | - | 0.8441 | 84.41% |
| CYP2C19 inhibition | - | 0.8970 | 89.70% |
| CYP2D6 inhibition | - | 0.9609 | 96.09% |
| CYP1A2 inhibition | - | 0.8460 | 84.60% |
| CYP2C8 inhibition | + | 0.4583 | 45.83% |
| CYP inhibitory promiscuity | - | 0.9672 | 96.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.6250 | 62.50% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9195 | 91.95% |
| Skin irritation | + | 0.6354 | 63.54% |
| Skin corrosion | - | 0.9603 | 96.03% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7857 | 78.57% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.5881 | 58.81% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5096 | 50.96% |
| Acute Oral Toxicity (c) | I | 0.6843 | 68.43% |
| Estrogen receptor binding | + | 0.8953 | 89.53% |
| Androgen receptor binding | + | 0.5335 | 53.35% |
| Thyroid receptor binding | + | 0.6887 | 68.87% |
| Glucocorticoid receptor binding | + | 0.8211 | 82.11% |
| Aromatase binding | + | 0.6510 | 65.10% |
| PPAR gamma | + | 0.7721 | 77.21% |
| Honey bee toxicity | - | 0.7589 | 75.89% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5755 | 57.55% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 | 95.46% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.69% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.68% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.26% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.70% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.41% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.80% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.25% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 84.51% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.25% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.19% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.04% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.51% | 98.95% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.73% | 98.10% |
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 | 15276313 |
| LOTUS | LTS0256925 |
| wikiData | Q105259289 |