10-[6-[[4,5-Dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one

Details

• Internal ID: d86aeb1a-7a4c-47a6-b944-858b23d38f35
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 10-[6-[[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C78C6CC(C(C7)OC8=O)(C)C)O)C)C)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C78C6CC(C(C7)OC8=O)(C)C)O)C)C)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)O
• InChI: InChI=1S/C53H84O22/c1-21-32(57)37(62)41(74-43-39(64)33(58)24(55)19-67-43)45(69-21)68-20-26-35(60)38(63)42(75-44-40(65)36(61)34(59)25(18-54)70-44)46(71-26)72-30-12-13-50(6)27(49(30,4)5)11-14-51(7)28(50)10-9-22-23-15-48(2,3)31-17-53(23,47(66)73-31)29(56)16-52(22,51)8/h9,21,23-46,54-65H,10-20H2,1-8H3
• InChI Key: DYJFZMKQOTZRIY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₄O₂₂
• Molecular Weight: 1073.20 g/mol
• Exact Mass: 1072.54542430 g/mol
• Topological Polar Surface Area (TPSA): 343.00 Ų
• XlogP: -0.60

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	97.60%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.99%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.56%	97.36%
CHEMBL226	P30542	Adenosine A1 receptor	92.75%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.34%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	91.10%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.81%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.80%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.50%	86.33%
CHEMBL1871	P10275	Androgen Receptor	89.96%	96.43%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.83%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.18%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.74%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.43%	86.92%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.99%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.91%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.65%	96.61%
CHEMBL5255	O00206	Toll-like receptor 4	83.54%	92.50%
CHEMBL2581	P07339	Cathepsin D	83.44%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.55%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.40%	94.45%

Plants that contains it

• Albizia julibrissin

Cross-Links

• PubChem: 75072107
• LOTUS: LTS0201072
• wikiData: Q104991390