[(1R,3S,3aR,5aS,5bS,6S,7aS,11aS,13aS,13bS)-1,6-dihydroxy-5a,8,8,11a,13a,13b-hexamethyl-9-oxo-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,10,11,13-dodecahydrocyclopenta[a]chrysen-3a-yl] acetate
| Internal ID | 2f230823-90c6-4a9a-a700-f06a69084aa2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [(1R,3S,3aR,5aS,5bS,6S,7aS,11aS,13aS,13bS)-1,6-dihydroxy-5a,8,8,11a,13a,13b-hexamethyl-9-oxo-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,10,11,13-dodecahydrocyclopenta[a]chrysen-3a-yl] acetate |
| SMILES (Canonical) | CC(C)C1CC(C2(C1(CCC3(C2(CC=C4C3C(CC5C4(CCC(=O)C5(C)C)C)O)C)C)OC(=O)C)C)O |
| SMILES (Isomeric) | CC(C)[C@@H]1C[C@H]([C@]2([C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)C)OC(=O)C)C)O |
| InChI | InChI=1S/C32H50O5/c1-18(2)21-16-25(36)31(9)30(8)13-10-20-26(29(30,7)14-15-32(21,31)37-19(3)33)22(34)17-23-27(4,5)24(35)11-12-28(20,23)6/h10,18,21-23,25-26,34,36H,11-17H2,1-9H3/t21-,22-,23+,25+,26-,28+,29-,30-,31+,32+/m0/s1 |
| InChI Key | ICPKCPHJNFFEEO-RXFNVYCBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O5 |
| Molecular Weight | 514.70 g/mol |
| Exact Mass | 514.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of [(1R,3S,3aR,5aS,5bS,6S,7aS,11aS,13aS,13bS)-1,6-dihydroxy-5a,8,8,11a,13a,13b-hexamethyl-9-oxo-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,10,11,13-dodecahydrocyclopenta[a]chrysen-3a-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6498c8e0-86a5-11ee-b554-a9a6ede61f17.jpg "2D Structure of [(1R,3S,3aR,5aS,5bS,6S,7aS,11aS,13aS,13bS)-1,6-dihydroxy-5a,8,8,11a,13a,13b-hexamethyl-9-oxo-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,10,11,13-dodecahydrocyclopenta[a]chrysen-3a-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.89% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.06% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.34% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.49% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.57% | 94.75% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.39% | 95.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.78% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.75% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.06% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.78% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.91% | 85.30% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.51% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.50% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.87% | 82.69% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 81.90% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.68% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.47% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.85% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.36% | 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.
To see more specific details click the taxa you are interested in.
| Rubia yunnanensis |
| PubChem | 163104386 |
| LOTUS | LTS0190604 |
| wikiData | Q105111106 |