[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-1,6,9,10-tetraacetyloxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
| Internal ID | 411cbad6-81ff-4ff5-8273-12d4412339b0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-1,6,9,10-tetraacetyloxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate |
| SMILES (Canonical) | CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CC(C(C5(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C)C)C)COC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C)C)C)COC(=O)C)OC(=O)C |
| InChI | InChI=1S/C40H60O10/c1-21(2)28-17-30(48-24(5)43)34-39(12)14-13-27-33(38(39,11)15-16-40(28,34)20-46-22(3)41)29(47-23(4)42)18-32-36(8,9)35(50-26(7)45)31(49-25(6)44)19-37(27,32)10/h13,21,28-35H,14-20H2,1-12H3/t28-,29-,30+,31+,32-,33-,34+,35-,37+,38-,39+,40+/m0/s1 |
| InChI Key | KAFKWCHAVNDCBL-IIUXYXQJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H60O10 |
| Molecular Weight | 700.90 g/mol |
| Exact Mass | 700.41864811 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 6.80 |
| There are no found synonyms. |
![2D Structure of [(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-1,6,9,10-tetraacetyloxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c30586e0-8593-11ee-81ce-4d56041cc016.jpg "2D Structure of [(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-1,6,9,10-tetraacetyloxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl 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 | 98.71% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.61% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.21% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.61% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.24% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.63% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.42% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.19% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.19% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.84% | 95.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.65% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.57% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.83% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.08% | 89.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.76% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.36% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.08% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 83.01% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.76% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.59% | 94.33% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 80.56% | 91.65% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.50% | 96.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.27% | 91.24% |
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 | 21629626 |
| LOTUS | LTS0219424 |
| wikiData | Q105137816 |