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6-[[7,8-Dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid

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 0b3305c4-5e20-4363-aa05-3e608686d4ba
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(C(C(C7(C6CC(CC7OC(=O)C=C(C)C)(C)C)CO)O)O)C)C)C)C(=O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(C(C(C7(C6CC(CC7OC(=O)C=C(C)C)(C)C)CO)O)O)C)C)C)C(=O)O)O)O)O)O)O
InChI InChI=1S/C47H74O16/c1-21(2)17-29(49)60-28-19-42(4,5)18-24-23-11-12-26-44(8)15-14-27(43(6,7)25(44)13-16-45(26,9)46(23,10)37(55)38(56)47(24,28)20-48)61-41-36(33(53)32(52)35(62-41)39(57)58)63-40-34(54)31(51)30(50)22(3)59-40/h11,17,22,24-28,30-38,40-41,48,50-56H,12-16,18-20H2,1-10H3,(H,57,58)
InChI Key BDEJKSJKCUKQOE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H74O16
Molecular Weight 895.10 g/mol
Exact Mass 894.49768627 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP 4.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[7,8-Dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid

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 97.98% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.60% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.65% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.36% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.44% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.89% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.36% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.35% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 88.08% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.71% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.82% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.43% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.84% 91.07%
CHEMBL5028 O14672 ADAM10 83.76% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.43% 99.17%
CHEMBL4208 P20618 Proteasome component C5 80.53% 90.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.50% 93.00%

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.
Eryngium campestre

Cross-Links

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PubChem 73123268
LOTUS LTS0097862
wikiData Q104923979