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[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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

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Internal ID a1d06b0c-3a0f-4e18-b43d-94bedb753c53
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O
SMILES (Isomeric) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O
InChI InChI=1S/C42H68O14/c1-19-11-14-42(36(51)56-35-31(29(48)27(46)23(18-43)54-35)55-34-30(49)28(47)26(45)20(2)53-34)16-15-39(6)21(32(42)41(19,8)52)9-10-25-38(5)17-22(44)33(50)37(3,4)24(38)12-13-40(25,39)7/h9,19-20,22-35,43-50,52H,10-18H2,1-8H3
InChI Key SQNMXSQTSAABBN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H68O14
Molecular Weight 797.00 g/mol
Exact Mass 796.46090684 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP 2.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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

Targets

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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 98.90% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.93% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.19% 97.36%
CHEMBL2581 P07339 Cathepsin D 94.65% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.25% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.85% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.36% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.26% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.37% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 85.18% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.53% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 84.51% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.08% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.56% 86.92%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.45% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.43% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.40% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.06% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.55% 94.00%

Plants that contains it

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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.
Premna microphylla

Cross-Links

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PubChem 163013811
LOTUS LTS0079038
wikiData Q105126641