[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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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	290bc8b9-5eeb-42d3-ae23-108f4a46428c
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name	[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)CO)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)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI	InChI=1S/C42H68O14/c1-37(2)13-15-42(36(52)56-35-33(51)31(49)29(47)24(19-44)54-35)16-14-40(5)21(22(42)17-37)7-8-26-38(3)11-10-27(39(4,20-45)25(38)9-12-41(26,40)6)55-34-32(50)30(48)28(46)23(18-43)53-34/h7,22-35,43-51H,8-20H2,1-6H3/t22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,38-,39-,40+,41+,42-/m0/s1
InChI Key	YEBCEGBBUMGPQI-OLTREEDVSA-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 Å²
XlogP	2.90

Synonyms

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There are no found synonyms.

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	96.96%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.23%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.87%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.34%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.16%	95.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.60%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.47%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.00%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.15%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.52%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	83.44%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.40%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.46%	99.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.76%	96.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.03%	94.33%

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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