[5-[3,5-Dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyoxan-2-yl]peroxy-3,4,6-trihydroxyoxan-2-yl] 10-[4-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)peroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: e565f5a1-0bc8-426f-9138-3f2c0e7af768
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyoxan-2-yl]peroxy-3,4,6-trihydroxyoxan-2-yl] 10-[4-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)peroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)OOC8C(C(C(CO8)O)O)O)O)O)C)C(=O)OC9C(C(C(C(O9)O)OOC1C(C(C(CO1)O)OOC1C(C(C(C(O1)CO)O)O)O)O)O)O)C
• SMILES (Isomeric): CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)OOC8C(C(C(CO8)O)O)O)O)O)C)C(=O)OC9C(C(C(C(O9)O)OOC1C(C(C(CO1)O)OOC1C(C(C(C(O1)CO)O)O)O)O)O)O)C
• InChI: InChI=1S/C62H100O34/c1-57(2)14-15-62(56(81)90-53-41(76)38(73)48(49(80)89-53)93-95-52-43(78)46(27(67)22-84-52)92-96-55-40(75)37(72)35(70)28(18-63)86-55)24(16-57)23-8-9-31-59(5)12-11-33(58(3,4)30(59)10-13-60(31,6)61(23,7)17-32(62)68)87-54-44(79)47(36(71)29(19-64)85-54)88-50-42(77)45(26(66)21-82-50)91-94-51-39(74)34(69)25(65)20-83-51/h8,24-55,63-80H,9-22H2,1-7H3
• InChI Key: MOAZHPQQZCXZHS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₁₀₀O₃₄
• Molecular Weight: 1389.40 g/mol
• Exact Mass: 1388.6096002 g/mol
• Topological Polar Surface Area (TPSA): 520.00 Ų
• XlogP: -3.00

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	98.77%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.93%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.37%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.03%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.83%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.80%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.65%	96.77%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.83%	96.21%
CHEMBL2581	P07339	Cathepsin D	86.91%	98.95%
CHEMBL5028	O14672	ADAM10	85.87%	97.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.57%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.57%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.43%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.03%	94.33%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.00%	89.67%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	83.78%	89.44%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.01%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.72%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.57%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.28%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.85%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.85%	97.14%

Plants that contains it

• Gleditsia triacanthos

Cross-Links

• PubChem: 162959383
• LOTUS: LTS0234782
• wikiData: Q105168729