(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

• Internal ID: 50c29c17-1e1b-4cf0-8e46-d8c55cb9ffd2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C2C1(C)O)C)C(=O)O
• SMILES (Isomeric): C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[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)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
• InChI: InChI=1S/C48H78O18/c1-21-11-16-48(42(58)59)18-17-45(6)23(38(48)47(21,8)60)9-10-27-44(5)14-13-28(43(3,4)26(44)12-15-46(27,45)7)64-40-36(33(55)30(52)24(19-49)62-40)66-41-37(34(56)31(53)25(20-50)63-41)65-39-35(57)32(54)29(51)22(2)61-39/h9,21-22,24-41,49-57,60H,10-20H2,1-8H3,(H,58,59)/t21-,22+,24-,25-,26+,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,44+,45-,46-,47-,48+/m1/s1
• InChI Key: CNPRNTGELIVJIH-KDBYGPAJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₁₈
• Molecular Weight: 943.10 g/mol
• Exact Mass: 942.51881563 g/mol
• Topological Polar Surface Area (TPSA): 295.00 Ų
• XlogP: 1.60

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	97.04%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	97.00%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.15%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.87%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.62%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.56%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.71%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	85.34%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.71%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.64%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	82.48%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.33%	100.00%
CHEMBL5028	O14672	ADAM10	80.25%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.18%	95.89%

Plants that contains it

• Bhesa paniculata

Cross-Links

• PubChem: 11766386
• LOTUS: LTS0054316
• wikiData: Q104966244