2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate

Details

• Internal ID: 58c6dc3a-f3e5-4896-940c-ffa07364a976
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)CC=C7C3(CCC8(C7CC(CC8)(C)C(=O)OC)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C
• SMILES (Isomeric): C[C@@]1(CC[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](CO6)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)CO)O)O)O)O)C)C)[C@H]2C1)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C(=O)OC
• InChI: InChI=1S/C54H86O24/c1-49(2)29-10-13-53(6)30(9-8-23-24-18-50(3,47(68)70-7)14-16-54(24,17-15-52(23,53)5)48(69)78-45-39(66)36(63)33(60)27(20-56)73-45)51(29,4)12-11-31(49)75-43-40(67)41(25(58)22-71-43)76-46-42(37(64)34(61)28(21-57)74-46)77-44-38(65)35(62)32(59)26(19-55)72-44/h8,24-46,55-67H,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+,50+,51+,52-,53-,54+/m1/s1
• InChI Key: DKWLTFMGAHQIEP-TUFZLZQTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₆O₂₄
• Molecular Weight: 1119.20 g/mol
• Exact Mass: 1118.55090361 g/mol
• Topological Polar Surface Area (TPSA): 380.00 Ų
• XlogP: -0.40

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	99.30%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.81%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.57%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.01%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.20%	97.36%
CHEMBL2581	P07339	Cathepsin D	89.06%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.70%	94.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.53%	96.21%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.38%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	86.32%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.47%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.16%	96.77%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.12%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.11%	95.89%
CHEMBL5028	O14672	ADAM10	80.72%	97.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.39%	97.28%

Plants that contains it

• Chenopodium quinoa

Cross-Links

• PubChem: 163067042
• LOTUS: LTS0197109
• wikiData: Q104983841