[(4aS,4bS,6S,6aR,10aS,10bR,12aR)-8-acetyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
| Internal ID | a3f40670-4aec-4943-83bd-773b3a97297f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(4aS,4bS,6S,6aR,10aS,10bR,12aR)-8-acetyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate |
| SMILES (Canonical) | CC(=O)C1=CCC2C3(CCC4C(CCCC4(C3CC(C2(C1)C)OC(=O)C)C)(C)C)C |
| SMILES (Isomeric) | CC(=O)C1=CC[C@H]2[C@@]3(CC[C@H]4[C@@]([C@@H]3C[C@@H]([C@@]2(C1)C)OC(=O)C)(CCCC4(C)C)C)C |
| InChI | InChI=1S/C27H42O3/c1-17(28)19-9-10-21-26(6)14-11-20-24(3,4)12-8-13-25(20,5)22(26)15-23(30-18(2)29)27(21,7)16-19/h9,20-23H,8,10-16H2,1-7H3/t20-,21+,22+,23+,25+,26+,27-/m1/s1 |
| InChI Key | CQHNAARWYPDXEO-NOCVFQRISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O3 |
| Molecular Weight | 414.60 g/mol |
| Exact Mass | 414.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.50 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(4aS,4bS,6S,6aR,10aS,10bR,12aR)-8-acetyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/eaabef60-87af-11ee-a3e2-e916287d1453.jpg "2D Structure of [(4aS,4bS,6S,6aR,10aS,10bR,12aR)-8-acetyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.5904 | 59.04% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8495 | 84.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8616 | 86.16% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | + | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9051 | 90.51% |
| P-glycoprotein inhibitior | + | 0.6515 | 65.15% |
| P-glycoprotein substrate | - | 0.8779 | 87.79% |
| CYP3A4 substrate | + | 0.6611 | 66.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9075 | 90.75% |
| CYP3A4 inhibition | - | 0.7270 | 72.70% |
| CYP2C9 inhibition | - | 0.8276 | 82.76% |
| CYP2C19 inhibition | - | 0.5117 | 51.17% |
| CYP2D6 inhibition | - | 0.9538 | 95.38% |
| CYP1A2 inhibition | - | 0.9186 | 91.86% |
| CYP2C8 inhibition | - | 0.6079 | 60.79% |
| CYP inhibitory promiscuity | - | 0.8588 | 85.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.5041 | 50.41% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.8863 | 88.63% |
| Skin irritation | + | 0.5073 | 50.73% |
| Skin corrosion | - | 0.9785 | 97.85% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8345 | 83.45% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | + | 0.6403 | 64.03% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4867 | 48.67% |
| Acute Oral Toxicity (c) | III | 0.8380 | 83.80% |
| Estrogen receptor binding | + | 0.8626 | 86.26% |
| Androgen receptor binding | + | 0.5492 | 54.92% |
| Thyroid receptor binding | + | 0.6170 | 61.70% |
| Glucocorticoid receptor binding | + | 0.8083 | 80.83% |
| Aromatase binding | + | 0.6229 | 62.29% |
| PPAR gamma | + | 0.7963 | 79.63% |
| Honey bee toxicity | - | 0.8079 | 80.79% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.42% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.24% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.17% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.68% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.17% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.57% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.72% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.28% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.92% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.58% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 83.07% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.63% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.25% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.14% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162817050 |
| LOTUS | LTS0138327 |
| wikiData | Q104967997 |