(2S)-2-[(2S)-3,5-dihydroxy-2-[[(1S,4S,5R,8S,9R,13S,14R,17S,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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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	11803207-e208-4b75-be76-755190c7ed5a
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name	(2S)-2-[(2S)-3,5-dihydroxy-2-[[(1S,4S,5R,8S,9R,13S,14R,17S,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)	CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O
SMILES (Isomeric)	CC1C(C(C([C@H](O1)OC2CC[C@]3([C@@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(CC([C@@]7([C@@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8C(C(C(C(O8)CO)O)O)O)O
InChI	InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21?,22?,23-,24+,25-,26?,27?,28?,29?,30?,31?,32?,33?,34-,35+,37-,38-,39+,40-,41+,42-/m0/s1
InChI Key	KYWSCMDFVARMPN-SXLNWCAISA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄₂H₆₈O₁₃
Molecular Weight	781.00 g/mol
Exact Mass	780.46599222 g/mol
Topological Polar Surface Area (TPSA)	208.00 Å²
XlogP	2.50

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	97.46%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.24%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.69%	97.36%
CHEMBL226	P30542	Adenosine A1 receptor	94.16%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.99%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.95%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.02%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.33%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.82%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.29%	100.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	86.68%	97.47%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.36%	92.94%
CHEMBL2243	O00519	Anandamide amidohydrolase	85.24%	97.53%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.09%	89.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	84.56%	92.78%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	82.71%	97.86%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	82.26%	98.99%
CHEMBL2581	P07339	Cathepsin D	81.00%	98.95%
CHEMBL1914	P06276	Butyrylcholinesterase	80.69%	95.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.37%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.13%	93.04%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.00%	94.00%

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.

Bupleurum chinense

Bupleurum falcatum

Bupleurum kaoi

Bupleurum kunmingense

Bupleurum polyclonum

Bupleurum rockii