6-[(4-Formyl-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

Details

• Internal ID: 51cc482b-c6b9-49bb-9c64-388237a04f2e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[(4-formyl-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)OC)C
• SMILES (Isomeric): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)OC)C
• InChI: InChI=1S/C48H74O19/c1-43(2)14-16-48(42(60)61-7)17-15-46(5)22(23(48)18-43)8-9-27-44(3)12-11-28(45(4,21-50)26(44)10-13-47(27,46)6)64-41-37(67-40-33(56)31(54)30(53)25(19-49)63-40)35(34(57)36(66-41)38(58)59)65-39-32(55)29(52)24(51)20-62-39/h8,21,23-37,39-41,49,51-57H,9-20H2,1-7H3,(H,58,59)
• InChI Key: SIAYGSGGLZMDPH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₄O₁₉
• Molecular Weight: 955.10 g/mol
• Exact Mass: 954.48243013 g/mol
• Topological Polar Surface Area (TPSA): 298.00 Ų
• XlogP: 2.00

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	98.45%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.16%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.68%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.94%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.89%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.24%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.00%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.88%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.62%	94.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.78%	95.17%
CHEMBL5028	O14672	ADAM10	83.45%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	83.41%	92.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.28%	93.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.21%	96.77%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.16%	94.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.94%	86.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.98%	96.90%
CHEMBL4302	P08183	P-glycoprotein 1	81.94%	92.98%
CHEMBL4040	P28482	MAP kinase ERK2	81.46%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.30%	100.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.24%	86.92%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.08%	94.23%

Plants that contains it

• Gypsophila oldhamiana

Cross-Links

• PubChem: 163037853
• LOTUS: LTS0174733
• wikiData: Q105253525