[3-[5-[3,5-Dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 5,8,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[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

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	2c7a5889-c511-45ff-b66a-dd5a49905536
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name	[3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 5,8,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[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)	CC1C(C(C(C(O1)OC2C(COC(C2O)OC3C(OC(C(C3O)O)OC4C(C(COC4OC(=O)C56CCC(CC5C7=CCC8C9(CC(C(C(C9C(CC8(C7(CC6O)C)C)O)(C)CO)OC1C(C(C(C(O1)CO)O)O)O)O)C)(C)C)O)O)C)O)O)O)O
SMILES (Isomeric)	CC1C(C(C(C(O1)OC2C(COC(C2O)OC3C(OC(C(C3O)O)OC4C(C(COC4OC(=O)C56CCC(CC5C7=CCC8C9(CC(C(C(C9C(CC8(C7(CC6O)C)C)O)(C)CO)OC1C(C(C(C(O1)CO)O)O)O)O)C)(C)C)O)O)C)O)O)O)O
InChI	InChI=1S/C58H94O28/c1-21-32(66)35(69)38(72)48(79-21)83-43-28(64)19-77-47(41(43)75)82-42-22(2)80-49(40(74)37(42)71)84-44-33(67)27(63)18-78-51(44)86-52(76)58-12-11-53(3,4)13-24(58)23-9-10-30-54(5)14-26(62)46(85-50-39(73)36(70)34(68)29(17-59)81-50)55(6,20-60)45(54)25(61)15-57(30,8)56(23,7)16-31(58)65/h9,21-22,24-51,59-75H,10-20H2,1-8H3
InChI Key	SHKGFTXUBGNKSG-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅₈H₉₄O₂₈
Molecular Weight	1239.30 g/mol
Exact Mass	1238.59316234 g/mol
Topological Polar Surface Area (TPSA)	453.00 Å²
XlogP	-3.70

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	99.10%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.28%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.82%	96.61%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.34%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.80%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.50%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.49%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.70%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.81%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.65%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.46%	94.00%
CHEMBL2581	P07339	Cathepsin D	87.43%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	85.97%	94.75%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.69%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.77%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.64%	100.00%
CHEMBL233	P35372	Mu opioid receptor	80.85%	97.93%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.51%	96.21%
CHEMBL226	P30542	Adenosine A1 receptor	80.44%	95.93%

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.

Argania spinosa

Crossopteryx febrifuga