[3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: d43488ac-6b05-4ab1-8e1c-73d70e0b83fc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(CO6)O)O)O)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C
• SMILES (Isomeric): CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(CO6)O)O)O)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C
• InChI: InChI=1S/C47H76O19/c1-42(2)13-14-47(41(60)66-40-37(59)34(56)32(54)25(64-40)19-62-38-36(58)33(55)31(53)24(17-48)63-38)22(15-42)21-7-8-27-43(3)11-10-29(65-39-35(57)30(52)23(50)18-61-39)44(4,20-49)26(43)9-12-45(27,5)46(21,6)16-28(47)51/h7,22-40,48-59H,8-20H2,1-6H3
• InChI Key: QKNNWQGJCIMZCH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₆O₁₉
• Molecular Weight: 945.10 g/mol
• Exact Mass: 944.49808019 g/mol
• Topological Polar Surface Area (TPSA): 315.00 Ų
• XlogP: 0.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.01%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.01%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.76%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.86%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.23%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.82%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.46%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.02%	94.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.79%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.68%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.62%	86.92%
CHEMBL5255	O00206	Toll-like receptor 4	84.52%	92.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.41%	96.61%
CHEMBL5028	O14672	ADAM10	83.13%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.76%	96.77%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.99%	97.36%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.85%	92.62%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.64%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.17%	91.07%
CHEMBL226	P30542	Adenosine A1 receptor	81.03%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.53%	95.89%

Plants that contains it

• Caulophyllum thalictroides

Cross-Links

• PubChem: 56664795
• LOTUS: LTS0093582
• wikiData: Q105223222