[6-[3,5-Dihydroxy-2-[[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-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Details

• Internal ID: 7b370ecd-23d4-4295-b482-d2a60649cff5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [6-[3,5-dihydroxy-2-[[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-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• 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)COC(=O)C)O)O)O)O
• SMILES (Isomeric): 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)COC(=O)C)O)O)O)O
• InChI: InChI=1S/C44H70O14/c1-22-30(48)35(58-36-33(51)32(50)31(49)24(56-36)19-53-23(2)46)34(52)37(55-22)57-29-11-12-39(5)25(40(29,6)20-45)9-13-41(7)26(39)10-14-44-27-17-38(3,4)15-16-43(27,21-54-44)28(47)18-42(41,44)8/h10,14,22,24-37,45,47-52H,9,11-13,15-21H2,1-8H3
• InChI Key: WDWZBAMDKXKRBA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₀O₁₄
• Molecular Weight: 823.00 g/mol
• Exact Mass: 822.47655690 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 2.50

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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	97.11%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.09%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.15%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.75%	97.36%
CHEMBL226	P30542	Adenosine A1 receptor	93.26%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.18%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.19%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.25%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.26%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.88%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.74%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.42%	96.38%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	86.97%	97.47%
CHEMBL1914	P06276	Butyrylcholinesterase	86.58%	95.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	86.09%	92.78%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.94%	95.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.89%	93.04%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.06%	94.33%
CHEMBL5028	O14672	ADAM10	83.00%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	82.94%	92.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.66%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.16%	98.95%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.27%	97.53%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.91%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.29%	92.62%

Plants that contains it

• Bupleurum falcatum
• Bupleurum kunmingense
• Bupleurum polyclonum
• Bupleurum rockii
• Clinopodium micranthum

Cross-Links

• PubChem: 73818262
• LOTUS: LTS0074728
• wikiData: Q104402795