PlantaeDB Logo
Login Sign-up

2-[2-[[17-[2-[6-[[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroperoxy-6-methylhept-6-en-2-yl]-12-hydroxy-4,4,8,10,14,17-hexamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID d1f9e238-784e-49d7-9ae8-1773329c62bd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[2-[[17-[2-[6-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroperoxy-6-methylhept-6-en-2-yl]-12-hydroxy-4,4,8,10,14,17-hexamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(=C)C(CCC(C)(C1(CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)C)OC7C(C(C(C(O7)COC8C(C(C(O8)CO)O)O)O)O)O)OO
SMILES (Isomeric) CC(=C)C(CCC(C)(C1(CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)C)OC7C(C(C(C(O7)COC8C(C(C(O8)CO)O)O)O)O)O)OO
InChI InChI=1S/C54H92O24/c1-23(2)25(78-69)10-15-54(9,77-47-42(68)38(64)36(62)29(74-47)22-70-45-40(66)35(61)28(21-57)71-45)53(8)17-16-52(7)44(53)24(58)18-31-50(5)13-12-32(49(3,4)30(50)11-14-51(31,52)6)75-48-43(39(65)34(60)27(20-56)73-48)76-46-41(67)37(63)33(59)26(19-55)72-46/h24-48,55-69H,1,10-22H2,2-9H3
InChI Key WQCHETGAMZYJRW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C54H92O24
Molecular Weight 1125.30 g/mol
Exact Mass 1124.59785380 g/mol
Topological Polar Surface Area (TPSA) 387.00 Ų
XlogP 0.30

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[2-[[17-[2-[6-[[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroperoxy-6-methylhept-6-en-2-yl]-12-hydroxy-4,4,8,10,14,17-hexamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.25% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.73% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.14% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.84% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 94.37% 97.79%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 91.39% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.01% 96.61%
CHEMBL237 P41145 Kappa opioid receptor 90.67% 98.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.93% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 89.41% 93.04%
CHEMBL233 P35372 Mu opioid receptor 89.29% 97.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.96% 97.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.40% 82.69%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.33% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.25% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 87.69% 95.00%
CHEMBL206 P03372 Estrogen receptor alpha 87.64% 97.64%
CHEMBL2581 P07339 Cathepsin D 87.19% 98.95%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.27% 95.58%
CHEMBL1871 P10275 Androgen Receptor 86.10% 96.43%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.72% 89.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.89% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.29% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.27% 92.94%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.18% 98.05%
CHEMBL5255 O00206 Toll-like receptor 4 84.09% 92.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.88% 95.83%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.68% 92.86%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.48% 91.03%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.42% 97.36%
CHEMBL1937 Q92769 Histone deacetylase 2 83.17% 94.75%
CHEMBL259 P32245 Melanocortin receptor 4 83.13% 95.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.06% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 82.97% 95.93%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.37% 95.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.28% 89.00%
CHEMBL4581 P52732 Kinesin-like protein 1 81.97% 93.18%
CHEMBL4105786 P41182 B-cell lymphoma 6 protein 81.56% 92.86%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.51% 86.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.92% 96.90%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.78% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.67% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.59% 90.08%
CHEMBL3524 P56524 Histone deacetylase 4 80.05% 92.97%

Plants that contains it

Top
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.
Panax notoginseng

Cross-Links

Top
PubChem 162897547
LOTUS LTS0220063
wikiData Q105310337