Calenduloside F

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	bb98b48f-a6a1-4118-9c90-8bd47f6b67e8
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)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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)OC7C(C(C(C(O7)CO)O)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@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O
InChI	InChI=1S/C42H66O14/c1-37(2)14-16-42(36(52)56-34-30(48)27(45)26(44)22(19-43)53-34)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h8,21-32,34-35,43-49H,9-19H2,1-7H3,(H,50,51)/t21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,39-,40+,41+,42-/m0/s1
InChI Key	YOSRLTNUOCHBEA-SGVKAIFKSA-N
Popularity	70 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄₂H₆₆O₁₄
Molecular Weight	795.00 g/mol
Exact Mass	794.44525677 g/mol
Topological Polar Surface Area (TPSA)	233.00 Å²
XlogP	4.30

Synonyms

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51415-02-2

Calenduloside F

Chikusetsu saponin iva

Chikusetsu saponin a

T3FU6ZPR5V

SILPHIOSIDE G

MOMORDIN IIB

UNII-T3FU6ZPR5V

CHEBI:67977

(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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

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	97.45%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.31%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.07%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.81%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.30%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.19%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.83%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.22%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	85.06%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.24%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.33%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.64%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.28%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.01%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	80.89%	90.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.39%	96.21%

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.

Achyranthes bidentata

Calendula officinalis

Callerya cinerea

Carlina acanthifolia