PlantaeDB Logo
Login Sign-up

4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-9-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,3a,4,5,6,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-7-one

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 eb5205c4-aee1-4ab3-923a-21aee0cf8bfd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-9-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,3a,4,5,6,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-7-one
SMILES (Canonical) CC1(C(CCC2(C1C(=O)CC3(C2CCC4C3(CC(C5C4(CCC5C(C)(C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)C)C)OC7C(C(C(CO7)O)O)O)C
SMILES (Isomeric) CC1(C(CCC2(C1C(=O)CC3(C2CCC4C3(CC(C5C4(CCC5C(C)(C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)C)C)OC7C(C(C(CO7)O)O)O)C
InChI InChI=1S/C41H68O13/c1-36(2)26(53-34-31(49)28(46)22(45)18-51-34)12-14-39(6)25-10-9-24-38(5)13-11-19(37(3,4)54-35-32(50)30(48)29(47)23(17-42)52-35)27(38)20(43)15-40(24,7)41(25,8)16-21(44)33(36)39/h19-20,22-35,42-43,45-50H,9-18H2,1-8H3
InChI Key VMLCUSZAAPPFET-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C41H68O13
Molecular Weight 769.00 g/mol
Exact Mass 768.46599222 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 2.30

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-9-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,3a,4,5,6,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-7-one

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 98.90% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.34% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.17% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.77% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.39% 96.77%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.49% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.12% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.24% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.80% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 88.38% 94.75%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.17% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.85% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.66% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.85% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.43% 89.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.21% 90.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.64% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.08% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 82.84% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.73% 94.45%

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.
Glinus lotoides

Cross-Links

Top
PubChem 73804553
LOTUS LTS0081201
wikiData Q105289038