[(1R,3S,3aR,5aS,5bS,6S,7aS,9R,10R,11aS,13aR,13bR)-10-acetyloxy-1,6,9-trihydroxy-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 | 293db688-6efa-427b-91d2-f75997925364 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | [(1R,3S,3aR,5aS,5bS,6S,7aS,9R,10R,11aS,13aR,13bR)-10-acetyloxy-1,6,9-trihydroxy-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)O)OC(=O)C)C)O)C)C)COC(=O)C)O |
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)O)OC(=O)C)C)O)C)C)COC(=O)C)O |
InChI | InChI=1S/C34H54O7/c1-18(2)22-14-24(38)28-33(9)11-10-21-27(32(33,8)12-13-34(22,28)17-40-19(3)35)23(37)15-26-30(5,6)29(39)25(41-20(4)36)16-31(21,26)7/h10,18,22-29,37-39H,11-17H2,1-9H3/t22-,23-,24+,25+,26+,27-,28+,29-,31+,32-,33+,34+/m0/s1 |
InChI Key | OLOLVKCRAVUVOL-ZEFPMHOGSA-N |
Popularity | 0 references in papers |
Molecular Formula | C34H54O7 |
Molecular Weight | 574.80 g/mol |
Exact Mass | 574.38695406 g/mol |
Topological Polar Surface Area (TPSA) | 113.00 Ų |
XlogP | 5.10 |
There are no found synonyms. |
![2D Structure of [(1R,3S,3aR,5aS,5bS,6S,7aS,9R,10R,11aS,13aR,13bR)-10-acetyloxy-1,6,9-trihydroxy-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 2D Structure of [(1R,3S,3aR,5aS,5bS,6S,7aS,9R,10R,11aS,13aR,13bR)-10-acetyloxy-1,6,9-trihydroxy-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/2023/11/327719e0-82f6-11ee-8906-6fc5cdea1503.jpg)
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 | 98.91% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.25% | 94.45% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.49% | 90.17% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 95.34% | 97.79% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.02% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.82% | 97.25% |
CHEMBL2581 | P07339 | Cathepsin D | 93.48% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.84% | 97.09% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.26% | 82.69% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.86% | 97.28% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.80% | 100.00% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.75% | 94.62% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.43% | 95.56% |
CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 85.28% | 92.95% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.02% | 94.08% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.85% | 95.89% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.77% | 95.89% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.29% | 96.77% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.06% | 100.00% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.64% | 96.95% |
CHEMBL5028 | O14672 | ADAM10 | 82.63% | 97.50% |
CHEMBL299 | P17252 | Protein kinase C alpha | 80.94% | 98.03% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.31% | 94.75% |
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 | 163007426 |
LOTUS | LTS0161719 |
wikiData | Q105194069 |