2,3,12-Trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid

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	4148c89e-7b0d-475a-a5c1-bb263b0b25b4
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name	2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILES (Canonical)	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
SMILES (Isomeric)	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
InChI	InChI=1S/C36H56O12/c1-17-9-12-36(30(45)48-28-25(41)24(40)23(39)20(16-37)47-28)14-13-32(3)18(26(36)35(17,6)46)7-8-21-31(2)15-19(38)27(42)34(5,29(43)44)22(31)10-11-33(21,32)4/h7,17,19-28,37-42,46H,8-16H2,1-6H3,(H,43,44)
InChI Key	YXSQSVWHKZZWDD-UHFFFAOYSA-N
Popularity	4 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₆H₅₆O₁₂
Molecular Weight	680.80 g/mol
Exact Mass	680.37717722 g/mol
Topological Polar Surface Area (TPSA)	214.00 Å²
XlogP	2.40

Synonyms

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Compound NP-000893

MEGxp0_000350

ACon1_001057

AKOS040740111

NCGC00169718-01

NCGC00169718-03

FT-0775930

NCGC00169718-03_C36H56O12_beta-D-Glucopyranose, 1-O-[(2alpha,3beta,5xi,9xi)-2,3,19,24-tetrahydroxy-24,28-dioxours-12-en-28-yl]-

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.21%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.00%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.66%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.22%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.51%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.15%	97.25%
CHEMBL4072	P07858	Cathepsin B	87.20%	93.67%
CHEMBL5255	O00206	Toll-like receptor 4	85.63%	92.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.93%	96.77%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.54%	97.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.45%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.87%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.11%	93.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.89%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	81.61%	95.93%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.83%	95.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.56%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.22%	94.45%

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.

Chaenomeles sinensis

Quercus robur

Rubus chingii var. suavissimus

Rubus coreanus

Rubus ellipticus

Rubus rigidus

Trachelospermum asiaticum