Calenduloside E

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	9e17f64d-1ab2-40c2-9c64-0be346316ae3
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name	(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-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]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES (Canonical)	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)O)C
SMILES (Isomeric)	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
InChI	InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1
InChI Key	IUCHKMAZAWJNBJ-RCYXVVTDSA-N
Popularity	15 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₆H₅₆O₉
Molecular Weight	632.80 g/mol
Exact Mass	632.39243336 g/mol
Topological Polar Surface Area (TPSA)	154.00 Å²
XlogP	6.10

Synonyms

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26020-14-4

Silphioside F

Momordin Ib

Glycoside St-E

Oleanolic acid 3-O-glucuronide

Oleanolic acid 3-O-monoglucuronide

3-O-(beta-D-Glucopyranuronosyl)oleanolic acid

UNII-184358RYCU

CHEBI:37658

184358RYCU

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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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	93.72%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.25%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.94%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.71%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.53%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.13%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.27%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.08%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.59%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.64%	93.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.62%	92.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.54%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.43%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.32%	97.36%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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Achyranthes bidentata