[10-Acetyloxy-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
Internal ID | 7dbb22d6-a6f0-4cd9-94aa-aa948842c0e4 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | [10-acetyloxy-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C)C)O)C)C)COC(=O)C)O |
SMILES (Isomeric) | CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CC(C(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C)C)O)C)C)COC(=O)C)O |
InChI | InChI=1S/C40H64O12/c1-19(2)23-14-25(45)33-39(9)11-10-22-29(38(39,8)12-13-40(23,33)18-49-20(3)42)24(44)15-28-36(5,6)34(26(50-21(4)43)16-37(22,28)7)52-35-32(48)31(47)30(46)27(17-41)51-35/h10,19,23-35,41,44-48H,11-18H2,1-9H3 |
InChI Key | UNDSIFLKCVSVCQ-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C40H64O12 |
Molecular Weight | 736.90 g/mol |
Exact Mass | 736.43977747 g/mol |
Topological Polar Surface Area (TPSA) | 192.00 Ų |
XlogP | 3.50 |
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 | 98.83% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.15% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.11% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.50% | 97.25% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 95.09% | 97.79% |
CHEMBL2581 | P07339 | Cathepsin D | 94.28% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.18% | 97.09% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.89% | 91.24% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.12% | 90.17% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.01% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.69% | 100.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.67% | 95.89% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.32% | 97.28% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.94% | 89.05% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.63% | 82.50% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.87% | 95.56% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.77% | 95.50% |
CHEMBL5028 | O14672 | ADAM10 | 83.95% | 97.50% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.65% | 100.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.48% | 94.33% |
CHEMBL3401 | O75469 | Pregnane X receptor | 83.48% | 94.73% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.99% | 85.14% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.19% | 94.00% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.34% | 95.83% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.23% | 91.07% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.13% | 95.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.09% | 89.00% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.33% | 94.08% |
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 | 163035828 |
LOTUS | LTS0240907 |
wikiData | Q105275927 |