PlantaeDB Logo
Login Sign-up

2-[6-[3,5-Dihydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-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 f6e94b07-4846-49a2-bb09-7276e5bb095b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[6-[3,5-dihydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3=CC=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)C)C)O)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3=CC=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)C)C)O)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)O)O
InChI InChI=1S/C47H76O17/c1-22-31(53)38(64-40-35(57)33(55)37(26(18-48)61-40)63-39-34(56)32(54)25(51)19-59-39)36(58)41(60-22)62-30-11-12-43(4)27(44(30,5)20-49)10-13-45(6)28(43)9-8-23-24-16-42(2,3)14-15-47(24,21-50)29(52)17-46(23,45)7/h8-9,22,24-27,29-41,48-58H,10-21H2,1-7H3
InChI Key JIHQJAJJWXKVPN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C47H76O17
Molecular Weight 913.10 g/mol
Exact Mass 912.50825095 g/mol
Topological Polar Surface Area (TPSA) 278.00 Ų
XlogP 0.70

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[6-[3,5-Dihydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.38% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.47% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.07% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.73% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.18% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.05% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.54% 97.25%
CHEMBL2243 O00519 Anandamide amidohydrolase 89.36% 97.53%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.80% 86.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.97% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.16% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.66% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.08% 96.61%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.87% 97.36%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.62% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.24% 94.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.16% 95.83%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.15% 92.78%

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.
Buddleja officinalis

Cross-Links

Top
PubChem 73798307
LOTUS LTS0033780
wikiData Q105129062