2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-en-2-yl]oxyoxane-3,4,5-triol
Internal ID | 7a189df2-0125-45eb-84d0-7545fb0db20a |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | 2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-en-2-yl]oxyoxane-3,4,5-triol |
SMILES (Canonical) | CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(O6)CO)O)O)O)O)O)C |
SMILES (Isomeric) | CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(O6)CO)O)O)O)O)O)C |
InChI | InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-50-35-33(48)30(45)24(19-42)51-35)22-11-16-40(7)29(22)23(43)18-27-38(5)15-13-28(44)37(3,4)26(38)12-17-39(27,40)6/h10,22-36,42-49H,9,11-20H2,1-8H3 |
InChI Key | CJFGBCWGOQRURQ-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C41H70O12 |
Molecular Weight | 755.00 g/mol |
Exact Mass | 754.48672766 g/mol |
Topological Polar Surface Area (TPSA) | 199.00 Ų |
XlogP | 4.10 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.65% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.52% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.95% | 97.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 93.81% | 95.93% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.69% | 100.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.32% | 96.09% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.28% | 95.50% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.99% | 86.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.93% | 95.89% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.47% | 96.61% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.53% | 94.45% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.30% | 82.69% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.99% | 92.94% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 85.71% | 97.79% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.93% | 97.36% |
CHEMBL2581 | P07339 | Cathepsin D | 83.64% | 98.95% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.08% | 96.90% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.02% | 100.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.60% | 94.75% |
CHEMBL1977 | P11473 | Vitamin D receptor | 82.55% | 99.43% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.18% | 100.00% |
CHEMBL5028 | O14672 | ADAM10 | 81.51% | 97.50% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.12% | 95.83% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.65% | 97.14% |
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.
Centella asiatica |
PubChem | 85052928 |
LOTUS | LTS0018482 |
wikiData | Q104960975 |