[(3R,4aS,4bR,6aR,7S,10aS,10bS,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-3-yl] acetate
| Internal ID | 31b25517-e3b7-4b85-b6eb-c1c8149f196a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | [(3R,4aS,4bR,6aR,7S,10aS,10bS,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-3-yl] acetate |
| SMILES (Canonical) | CCC1(CCCC2(C1CCC3(C2CC(C4(C3CC(C(=C4)C(=O)C)OC(=O)C)C)OC(=O)C)C)C)C |
| SMILES (Isomeric) | CC[C@]1(CCC[C@]2([C@@H]1CC[C@@]3([C@H]2C[C@@H]([C@]4([C@H]3C[C@H](C(=C4)C(=O)C)OC(=O)C)C)OC(=O)C)C)C)C |
| InChI | InChI=1S/C30H46O5/c1-9-27(5)12-10-13-28(6)23(27)11-14-29(7)24-15-22(34-19(3)32)21(18(2)31)17-30(24,8)26(16-25(28)29)35-20(4)33/h17,22-26H,9-16H2,1-8H3/t22-,23-,24+,25+,26+,27+,28+,29+,30-/m1/s1 |
| InChI Key | WFJRCOSAKZISLY-PGCSTUNHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O5 |
| Molecular Weight | 486.70 g/mol |
| Exact Mass | 486.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.43 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(3R,4aS,4bR,6aR,7S,10aS,10bS,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a274bfe0-862e-11ee-aa06-071660a8524f.jpg "2D Structure of [(3R,4aS,4bR,6aR,7S,10aS,10bS,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | - | 0.5892 | 58.92% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6905 | 69.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8306 | 83.06% |
| OATP1B3 inhibitior | + | 0.9620 | 96.20% |
| MATE1 inhibitior | + | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9638 | 96.38% |
| P-glycoprotein inhibitior | + | 0.7453 | 74.53% |
| P-glycoprotein substrate | - | 0.6339 | 63.39% |
| CYP3A4 substrate | + | 0.6526 | 65.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8967 | 89.67% |
| CYP3A4 inhibition | - | 0.6352 | 63.52% |
| CYP2C9 inhibition | - | 0.8929 | 89.29% |
| CYP2C19 inhibition | - | 0.7690 | 76.90% |
| CYP2D6 inhibition | - | 0.9495 | 94.95% |
| CYP1A2 inhibition | - | 0.8901 | 89.01% |
| CYP2C8 inhibition | + | 0.5397 | 53.97% |
| CYP inhibitory promiscuity | - | 0.7458 | 74.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.5766 | 57.66% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.8648 | 86.48% |
| Skin irritation | + | 0.5052 | 50.52% |
| Skin corrosion | - | 0.9673 | 96.73% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6896 | 68.96% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6620 | 66.20% |
| skin sensitisation | - | 0.7555 | 75.55% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8725 | 87.25% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6907 | 69.07% |
| Acute Oral Toxicity (c) | III | 0.7385 | 73.85% |
| Estrogen receptor binding | + | 0.9019 | 90.19% |
| Androgen receptor binding | + | 0.5855 | 58.55% |
| Thyroid receptor binding | + | 0.6199 | 61.99% |
| Glucocorticoid receptor binding | + | 0.8046 | 80.46% |
| Aromatase binding | + | 0.7796 | 77.96% |
| PPAR gamma | + | 0.8146 | 81.46% |
| Honey bee toxicity | - | 0.7631 | 76.31% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5155 | 51.55% |
| 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 | 98.74% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.34% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.62% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.61% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.32% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.94% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.90% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.97% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.64% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.42% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.73% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.23% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.98% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.96% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.74% | 95.50% |
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 | 162817052 |
| LOTUS | LTS0235443 |
| wikiData | Q105303959 |