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4-Hydroxy-6-[[8,9,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(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 fe610771-6722-479f-9234-97790f6af1fb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 4-hydroxy-6-[[8,9,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2C(=O)O)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(C(C7O)O)(C)C)CO)O)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2C(=O)O)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(C(C7O)O)(C)C)CO)O)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O
InChI InChI=1S/C48H78O20/c1-19-27(52)29(54)31(56)40(63-19)66-34-33(58)35(67-41-32(57)30(55)28(53)22(17-49)64-41)42(68-36(34)39(61)62)65-26-12-13-45(6)23(44(26,4)5)11-14-46(7)24(45)10-9-20-21-15-43(2,3)37(59)38(60)48(21,18-50)25(51)16-47(20,46)8/h9,19,21-38,40-42,49-60H,10-18H2,1-8H3,(H,61,62)
InChI Key GWIGWGTWDCJIJG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O20
Molecular Weight 975.10 g/mol
Exact Mass 974.50864487 g/mol
Topological Polar Surface Area (TPSA) 335.00 Ų
XlogP 0.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-Hydroxy-6-[[8,9,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(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 97.36% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.15% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.83% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.66% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.59% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.22% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.86% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.25% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.58% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 86.18% 90.17%
CHEMBL2581 P07339 Cathepsin D 84.11% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.05% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.35% 97.33%
CHEMBL226 P30542 Adenosine A1 receptor 82.16% 95.93%
CHEMBL5028 O14672 ADAM10 81.05% 97.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.95% 96.61%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.49% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.23% 100.00%

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.
Foetidia africana

Cross-Links

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PubChem 73799324
LOTUS LTS0078837
wikiData Q105022410