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

Details

• Internal ID: 2c425b64-c535-4260-b6da-9ffdd3097f55
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aR,6aR,6bR,8aS,10R,12aS,14bR)-10-[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
• SMILES (Isomeric): C[C@@]12CC[C@H](C([C@H]1CC[C@@]3([C@@H]2CC=C4[C@@]3(CC[C@]5([C@@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@@H](O8)CO)O)O)O)O[C@H]9[C@H]([C@H]([C@H]([C@H](O9)CO)O)O)O
• InChI: InChI=1S/C54H88O23/c1-49(2)14-16-54(48(69)77-46-41(68)38(65)34(61)27(21-57)72-46)17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(50(3,4)29(51)10-13-53(30,52)7)74-47-43(76-45-40(67)37(64)33(60)26(20-56)71-45)42(35(62)28(22-58)73-47)75-44-39(66)36(63)32(59)25(19-55)70-44/h8,24-47,55-68H,9-22H2,1-7H3/t24-,25+,26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36+,37+,38+,39-,40+,41+,42+,43+,44-,45+,46+,47+,51-,52+,53-,54-/m1/s1
• InChI Key: MROYUZKXUGPCPD-HPBXEJCNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₈O₂₃
• Molecular Weight: 1105.30 g/mol
• Exact Mass: 1104.57163905 g/mol
• Topological Polar Surface Area (TPSA): 374.00 Ų
• XlogP: 0.90

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	97.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.06%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.84%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.68%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.82%	95.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.69%	96.77%
CHEMBL2581	P07339	Cathepsin D	87.08%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	86.80%	92.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.70%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.56%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.47%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.25%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.92%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.67%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.50%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.17%	94.33%

Plants that contains it

• Aralia elata

Cross-Links

• PubChem: 162952431
• LOTUS: LTS0077656
• wikiData: Q105170783