rubiarboside G 28-acetate

Details

• Internal ID: 53538f2d-6ba4-4449-b6e6-58fc2c2bc355
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
• SMILES (Canonical): CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)O)C)C)COC(=O)C)O
• SMILES (Isomeric): CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)O)C)C)COC(=O)C)O
• InChI: InChI=1S/C44H72O15/c1-20(2)23-15-25(48)37-43(8)12-9-22-30(42(43,7)13-14-44(23,37)19-56-21(3)46)24(47)16-28-40(4,5)29(10-11-41(22,28)6)59-39-36(54)34(52)32(50)27(58-39)18-55-38-35(53)33(51)31(49)26(17-45)57-38/h9,20,23-39,45,47-54H,10-19H2,1-8H3/t23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,41+,42-,43+,44+/m0/s1
• InChI Key: IWIDIYBHYIVHDJ-CDWPMCCOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₂O₁₅
• Molecular Weight: 841.00 g/mol
• Exact Mass: 840.48712159 g/mol
• Topological Polar Surface Area (TPSA): 245.00 Ų
• XlogP: 1.80

Synonyms

• CHEBI:69508
• CHEMBL1835875
• DTXSID201100326
• Q27137847
• [(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-9-{[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-1,2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-3aH-cyclopenta[a]chrysen-3a-yl]methyl acetate
• 1338588-90-1
• 28-acetoxy-3beta,7beta,19alpha-trihydroxyarbor- 9(11)-en-3-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside
• beta-D-Glucopyranoside, (3beta,7beta,19alpha,21beta)-17-[(acetyloxy)methyl]-7,19-dihydroxy-13-methyl-A'-neo-26,28-dinorgammacer-9(11)-en-3-yl 6-O-beta-D-glucopyranosyl-

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.56%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.83%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.88%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.46%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.69%	97.09%
CHEMBL2581	P07339	Cathepsin D	93.60%	98.95%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.31%	89.05%
CHEMBL2996	Q05655	Protein kinase C delta	90.53%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.95%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.69%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.71%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.94%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.59%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.40%	95.56%
CHEMBL5028	O14672	ADAM10	84.71%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.13%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	83.54%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	83.42%	92.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.21%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.11%	94.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.62%	82.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.38%	91.24%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.05%	97.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.75%	94.33%
CHEMBL221	P23219	Cyclooxygenase-1	80.12%	90.17%

Plants that contains it

• Rubia yunnanensis

Cross-Links

• PubChem: 56600068
• NPASS: NPC114188
• ChEMBL: CHEMBL1835875
• LOTUS: LTS0124341
• wikiData: Q27137847