[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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	64c83379-51d5-4230-8205-b9d9a141cf99
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name	[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O
SMILES (Isomeric)	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O
InChI	InChI=1S/C53H86O21/c1-23-32(57)35(60)38(63)43(68-23)73-42-41(72-44-39(64)36(61)33(58)27(20-54)69-44)26(56)22-67-46(42)71-31-12-13-50(6)29(49(31,4)5)11-14-52(8)30(50)10-9-24-25-19-48(2,3)15-17-53(25,18-16-51(24,52)7)47(66)74-45-40(65)37(62)34(59)28(21-55)70-45/h9,23,25-46,54-65H,10-22H2,1-8H3
InChI Key	ULSOTXJNUTYKRK-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅₃H₈₆O₂₁
Molecular Weight	1059.20 g/mol
Exact Mass	1058.56615975 g/mol
Topological Polar Surface Area (TPSA)	334.00 Å²
XlogP	1.50

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	98.29%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.04%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.51%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.08%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.74%	97.36%
CHEMBL2581	P07339	Cathepsin D	91.41%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.89%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.36%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.64%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.97%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.81%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.27%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	82.95%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	81.57%	92.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.41%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.60%	99.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.17%	95.50%

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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