6-[2-[[7-Carboxy-7,12,16-trimethyl-15-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: efbaddb9-12cc-413e-88e7-4e9233f9ca7e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[2-[[7-carboxy-7,12,16-trimethyl-15-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C(=O)O)O)O)O)C)C
• SMILES (Isomeric): CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C(=O)O)O)O)O)C)C
• InChI: InChI=1S/C42H62O16/c1-18-6-7-21(54-34(18)51)19(2)20-10-12-39(4)23-8-9-24-40(5,37(52)53)25(11-13-41(24)17-42(23,41)15-14-38(20,39)3)56-36-32(28(46)26(44)22(16-43)55-36)58-35-30(48)27(45)29(47)31(57-35)33(49)50/h6,19-32,35-36,43-48H,7-17H2,1-5H3,(H,49,50)(H,52,53)
• InChI Key: KLBQQJXKVACGIQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₂O₁₆
• Molecular Weight: 822.90 g/mol
• Exact Mass: 822.40378589 g/mol
• Topological Polar Surface Area (TPSA): 259.00 Ų
• XlogP: 3.90

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	97.65%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.51%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.58%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.55%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.40%	96.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.02%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.38%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.49%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.89%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	87.38%	90.17%
CHEMBL4208	P20618	Proteasome component C5	85.98%	90.00%
CHEMBL1937	Q92769	Histone deacetylase 2	85.91%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.88%	95.89%
CHEMBL220	P22303	Acetylcholinesterase	84.51%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.93%	93.56%
CHEMBL1951	P21397	Monoamine oxidase A	83.45%	91.49%
CHEMBL5028	O14672	ADAM10	83.05%	97.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.81%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.04%	97.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.38%	96.61%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.24%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.90%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.75%	96.47%
CHEMBL5255	O00206	Toll-like receptor 4	80.19%	92.50%

Plants that contains it

• Abrus precatorius

Cross-Links

• PubChem: 75049108
• LOTUS: LTS0254944
• wikiData: Q105142514