(1R,2R,4S,5R,8R,10S,13R,14R,18S,21S)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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: e689bba7-9806-407e-befc-263fe0232ccf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (1R,2R,4S,5R,8R,10S,13R,14R,18S,21S)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C26CC1OC6=O)O)C)C)(C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(CO9)O)O)O)C)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@]56[C@H]4CC([C@H](C5)OC6=O)(C)C)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O
• InChI: InChI=1S/C47H74O18/c1-42(2)14-21-20-8-9-26-44(5)12-11-28(43(3,4)25(44)10-13-45(26,6)46(20,7)15-27(50)47(21)16-29(42)64-41(47)58)63-40-37(65-39-35(56)30(51)22(49)18-59-39)34(55)32(53)24(62-40)19-60-38-36(57)33(54)31(52)23(17-48)61-38/h8,21-40,48-57H,9-19H2,1-7H3/t21-,22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,40-,44-,45+,46+,47+/m0/s1
• InChI Key: PPKDVDLTIXVLHW-XWZOUJQYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₄O₁₈
• Molecular Weight: 927.10 g/mol
• Exact Mass: 926.48751551 g/mol
• Topological Polar Surface Area (TPSA): 284.00 Ų
• XlogP: 0.50

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	96.73%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.86%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	93.49%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.53%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.97%	97.25%
CHEMBL1871	P10275	Androgen Receptor	91.01%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.61%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.84%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.09%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	88.94%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.69%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.71%	97.36%
CHEMBL5255	O00206	Toll-like receptor 4	86.35%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.95%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.63%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.58%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.24%	86.92%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.42%	96.21%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.13%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.73%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.91%	92.62%
CHEMBL2581	P07339	Cathepsin D	81.07%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.43%	89.00%

Plants that contains it

• Acacia auriculiformis

Cross-Links

• PubChem: 102446682
• LOTUS: LTS0128713
• wikiData: Q105181535