(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 | 54f2cd48-40b3-4b13-a9d9-6cf408a95cec |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (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(CCC(C5(C)C)O)C)O)C)C)COC(=O)C)O |
SMILES (Isomeric) | CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CCC(C5(C)C)O)C)O)C)C)COC(=O)C)O |
InChI | InChI=1S/C32H52O5/c1-18(2)21-15-23(35)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-37-19(3)33)22(34)16-24-28(4,5)25(36)10-11-29(20,24)6/h9,18,21-27,34-36H,10-17H2,1-8H3 |
InChI Key | QIFUZQYPSMCPOR-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C32H52O5 |
Molecular Weight | 516.80 g/mol |
Exact Mass | 516.38147475 g/mol |
Topological Polar Surface Area (TPSA) | 87.00 Ų |
XlogP | 5.50 |
There are no found synonyms. |
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 | 98.50% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.63% | 94.45% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.24% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.50% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 93.73% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.43% | 97.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.05% | 90.17% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.74% | 82.69% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 88.07% | 97.79% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.13% | 89.05% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.66% | 100.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.36% | 95.89% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.42% | 95.89% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.35% | 100.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.79% | 95.56% |
CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 83.37% | 91.65% |
CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 82.97% | 92.95% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.27% | 94.75% |
CHEMBL5028 | O14672 | ADAM10 | 81.95% | 97.50% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.06% | 91.19% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.01% | 94.33% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.30% | 94.62% |
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 | 73814474 |
LOTUS | LTS0264575 |
wikiData | Q105221356 |