[(3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-13-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
| Internal ID | 37678d38-5b43-4704-9126-08a0487dfe01 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-13-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate |
| SMILES (Canonical) | CC(C)C1CCC2C1(CCC3(C2(C(=O)C=C4C3CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C)C |
| SMILES (Isomeric) | CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(C(=O)C=C4[C@@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)C)C |
| InChI | InChI=1S/C32H50O3/c1-19(2)21-10-13-25-30(21,7)16-17-31(8)22-11-12-24-28(4,5)27(35-20(3)33)14-15-29(24,6)23(22)18-26(34)32(25,31)9/h18-19,21-22,24-25,27H,10-17H2,1-9H3/t21-,22+,24+,25-,27+,29-,30-,31-,32-/m1/s1 |
| InChI Key | BPPPHUNQHQJHQW-OQPQQZGUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H50O3 |
| Molecular Weight | 482.70 g/mol |
| Exact Mass | 482.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 8.50 |
| There are no found synonyms. |
![2D Structure of [(3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-13-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c32321c0-880a-11ee-bf16-e51fdecd35a1.jpg "2D Structure of [(3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-13-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.67% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.89% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.88% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.88% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.87% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.81% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.99% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.92% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.02% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.97% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.79% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.60% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.11% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.17% | 89.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.95% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.61% | 97.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.90% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.89% | 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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 21601589 |
| LOTUS | LTS0164355 |
| wikiData | Q104943423 |