4-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-[[8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: ce379da7-da72-4a09-ba75-33bcb7c141d5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-[[8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C(=CC)C
• SMILES (Isomeric): CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C(=CC)C
• InChI: InChI=1S/C64H100O27/c1-13-26(3)53(80)90-50-51(91-54(81)27(4)14-2)64(25-67)30(21-59(50,6)7)29-15-16-34-61(10)19-18-36(60(8,9)33(61)17-20-62(34,11)63(29,12)22-35(64)68)85-58-49(89-56-44(76)41(73)38(70)31(23-65)83-56)46(45(77)47(87-58)52(78)79)86-57-48(42(74)39(71)32(24-66)84-57)88-55-43(75)40(72)37(69)28(5)82-55/h13-15,28,30-51,55-58,65-77H,16-25H2,1-12H3,(H,78,79)
• InChI Key: UJJCZTNUJPJMDB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₁₀₀O₂₇
• Molecular Weight: 1301.50 g/mol
• Exact Mass: 1300.64519791 g/mol
• Topological Polar Surface Area (TPSA): 427.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.73%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.64%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.64%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.34%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.17%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.45%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.20%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.33%	99.17%
CHEMBL2581	P07339	Cathepsin D	87.67%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	87.15%	94.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.58%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.32%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.18%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.56%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.25%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.17%	94.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.75%	93.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.80%	96.21%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.78%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.64%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.47%	100.00%
CHEMBL5028	O14672	ADAM10	81.30%	97.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.28%	91.24%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.94%	89.67%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.83%	89.44%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.41%	97.09%

Plants that contains it

• Camellia oleifera

Cross-Links

• PubChem: 74408134
• LOTUS: LTS0092731
• wikiData: Q105273977