[1,6-Dihydroxy-3a-(hydroxymethyl)-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-10-yl] acetate
Internal ID | e148a034-2847-483c-9ba6-50097116ec95 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | [1,6-dihydroxy-3a-(hydroxymethyl)-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-10-yl] 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)CO)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)CO)O |
InChI | InChI=1S/C38H62O11/c1-18(2)21-13-23(43)31-37(8)10-9-20-27(36(37,7)11-12-38(21,31)17-40)22(42)14-26-34(4,5)32(24(47-19(3)41)15-35(20,26)6)49-33-30(46)29(45)28(44)25(16-39)48-33/h9,18,21-33,39-40,42-46H,10-17H2,1-8H3 |
InChI Key | BXQZZMXPFIPSLD-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C38H62O11 |
Molecular Weight | 694.90 g/mol |
Exact Mass | 694.42921279 g/mol |
Topological Polar Surface Area (TPSA) | 186.00 Ų |
XlogP | 2.90 |
There are no found synonyms. |
![2D Structure of [1,6-Dihydroxy-3a-(hydroxymethyl)-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-10-yl] acetate 2D Structure of [1,6-Dihydroxy-3a-(hydroxymethyl)-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-10-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/14cb6f10-86c4-11ee-b563-03ec669770ab.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.35% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.21% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.73% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 95.54% | 98.95% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 95.42% | 97.79% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.20% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.92% | 97.09% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.85% | 91.24% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.69% | 100.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.55% | 95.89% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.42% | 95.89% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.15% | 82.50% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.87% | 95.56% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.58% | 97.28% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.13% | 89.05% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.47% | 95.50% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.28% | 90.17% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.02% | 96.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.45% | 85.14% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.82% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.38% | 89.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 82.36% | 94.73% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.26% | 94.33% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.61% | 94.00% |
CHEMBL5028 | O14672 | ADAM10 | 81.38% | 97.50% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.04% | 93.00% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.83% | 95.83% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.23% | 96.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.08% | 91.07% |
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 | 162931320 |
LOTUS | LTS0177333 |
wikiData | Q104948188 |