Rarasaponin VI

Details

• Internal ID: dca5ab95-cbb0-4e71-baee-7cfccd10e12f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)OC(=O)C)O)OC(=O)C)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)OC(=O)C)O)OC(=O)C)O
• InChI: InChI=1S/C50H78O18/c1-24-34(55)38(67-43-40(65-26(3)53)36(57)30(22-62-43)64-25(2)52)37(58)41(63-24)68-39-35(56)29(54)21-61-42(39)66-33-13-14-46(6)31(47(33,7)23-51)12-15-49(9)32(46)11-10-27-28-20-45(4,5)16-18-50(28,44(59)60)19-17-48(27,49)8/h10,24,28-43,51,54-58H,11-23H2,1-9H3,(H,59,60)/t24-,28-,29-,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,46-,47-,48+,49+,50-/m0/s1
• InChI Key: UXBDSTDTKIZOPD-ZZTNWBGSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₇₈O₁₈
• Molecular Weight: 967.10 g/mol
• Exact Mass: 966.51881563 g/mol
• Topological Polar Surface Area (TPSA): 267.00 Ų
• XlogP: 3.30

Synonyms

• (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.89%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.55%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.45%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.52%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.88%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.55%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.35%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.79%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.74%	89.00%
CHEMBL2581	P07339	Cathepsin D	87.07%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.03%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.13%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.61%	97.09%
CHEMBL5028	O14672	ADAM10	84.34%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.69%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.99%	94.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.88%	93.00%

Plants that contains it

• Arisaema erubescens
• Sapindus mukorossi
• Sapindus rarak

Cross-Links

• PubChem: 24866959
• NPASS: NPC116766
• LOTUS: LTS0072389
• wikiData: Q105280685