[4,5-Dihydroxy-2-[[8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: 43412347-d1b7-40b4-bee9-dd0312806498
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [4,5-dihydroxy-2-[[8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)C)CO)C
• SMILES (Isomeric): CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)C)CO)C
• InChI: InChI=1S/C49H74O17/c1-44(2)14-15-49(22-51)25(18-44)24-8-9-31-46(5)12-11-33(45(3,4)30(46)10-13-47(31,6)48(24,7)19-32(49)54)65-43-40(66-41(61)23-16-26(52)34(55)27(53)17-23)38(59)36(57)29(64-43)21-62-42-39(60)37(58)35(56)28(20-50)63-42/h8,16-17,25,28-33,35-40,42-43,50-60H,9-15,18-22H2,1-7H3
• InChI Key: DJWYOBZPLDJCIJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₄O₁₇
• Molecular Weight: 935.10 g/mol
• Exact Mass: 934.49260089 g/mol
• Topological Polar Surface Area (TPSA): 286.00 Ų
• XlogP: 4.40

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	99.37%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.75%	96.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	95.60%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.96%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.65%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	91.41%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.37%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.18%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.77%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.68%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.70%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.82%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.57%	95.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.62%	92.62%
CHEMBL4581	P52732	Kinesin-like protein 1	85.14%	93.18%
CHEMBL221	P23219	Cyclooxygenase-1	84.40%	90.17%
CHEMBL2581	P07339	Cathepsin D	83.77%	98.95%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.41%	83.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.39%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.78%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	81.75%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.87%	92.94%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.87%	94.33%
CHEMBL3194	P02766	Transthyretin	80.54%	90.71%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.46%	95.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.35%	89.34%

Plants that contains it

• Maesa lanceolata

Cross-Links

• PubChem: 162852030
• LOTUS: LTS0127236
• wikiData: Q104982882