2-[[6-[[1,6-Dihydroxy-3a-(hydroxymethyl)-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-9-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | 5a2ab5a4-e664-40d3-be46-4c0a3eeec873 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | 2-[[6-[[1,6-dihydroxy-3a-(hydroxymethyl)-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-9-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)O)C)C)CO)O |
SMILES (Isomeric) | CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)O)C)C)CO)O |
InChI | InChI=1S/C42H70O14/c1-19(2)21-14-23(46)35-41(7)11-8-20-28(40(41,6)12-13-42(21,35)18-44)22(45)15-26-38(3,4)27(9-10-39(20,26)5)56-37-34(52)32(50)30(48)25(55-37)17-53-36-33(51)31(49)29(47)24(16-43)54-36/h8,19,21-37,43-52H,9-18H2,1-7H3 |
InChI Key | AASNWSYGBVDYSL-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C42H70O14 |
Molecular Weight | 799.00 g/mol |
Exact Mass | 798.47655690 g/mol |
Topological Polar Surface Area (TPSA) | 239.00 Ų |
XlogP | 1.20 |
There are no found synonyms. |
![2D Structure of 2-[[6-[[1,6-Dihydroxy-3a-(hydroxymethyl)-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-9-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2D Structure of 2-[[6-[[1,6-Dihydroxy-3a-(hydroxymethyl)-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-9-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/af934fe0-85c5-11ee-9d4b-ed1038610103.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 | 97.72% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.49% | 96.09% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 95.94% | 97.79% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.71% | 97.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.61% | 97.25% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 94.51% | 95.93% |
CHEMBL2581 | P07339 | Cathepsin D | 92.29% | 98.95% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.31% | 89.05% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.70% | 94.45% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.70% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.76% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.54% | 89.00% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.53% | 95.83% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.06% | 95.56% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.99% | 100.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.88% | 94.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.88% | 95.50% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.77% | 94.75% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.72% | 90.17% |
CHEMBL1871 | P10275 | Androgen Receptor | 82.58% | 96.43% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.11% | 97.14% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.79% | 95.89% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.72% | 86.92% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.47% | 96.00% |
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 | 85298889 |
LOTUS | LTS0122293 |
wikiData | Q104908338 |