(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,11R,12aS,14aR,14bR)-11-methoxycarbonyl-4,4,6a,6b,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: d2b64fec-9649-45b0-beb6-4ec5382da5a4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,11R,12aS,14aR,14bR)-11-methoxycarbonyl-4,4,6a,6b,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)OC5C(C(C(CO5)O)O)O)O)C)CC=C6C3(CCC7(C6CC(CC7)(C)C(=O)OC)C(=O)OC8C(C(C(C(O8)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]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)OC
• InChI: InChI=1S/C48H74O20/c1-43(2)25-10-13-47(6)26(45(25,4)12-11-27(43)65-40-34(57)35(33(56)36(67-40)37(58)59)66-38-31(54)28(51)23(50)20-63-38)9-8-21-22-18-44(3,41(60)62-7)14-16-48(22,17-15-46(21,47)5)42(61)68-39-32(55)30(53)29(52)24(19-49)64-39/h8,22-36,38-40,49-57H,9-20H2,1-7H3,(H,58,59)/t22-,23-,24+,25-,26+,27-,28-,29+,30-,31+,32+,33-,34+,35-,36-,38-,39-,40+,44+,45-,46+,47+,48-/m0/s1
• InChI Key: KYRYOPAMFZUNMD-QUFVMEJCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₄O₂₀
• Molecular Weight: 971.10 g/mol
• Exact Mass: 970.47734475 g/mol
• Topological Polar Surface Area (TPSA): 318.00 Ų
• XlogP: 1.50

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	99.38%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.89%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.69%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.07%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.80%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.30%	94.33%
CHEMBL2581	P07339	Cathepsin D	87.80%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.49%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.48%	97.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.43%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	85.06%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.10%	95.50%
CHEMBL5028	O14672	ADAM10	83.87%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.11%	91.19%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.16%	96.21%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.71%	93.00%

Plants that contains it

• Chenopodium quinoa

Cross-Links

• PubChem: 162998074
• LOTUS: LTS0170914
• wikiData: Q105147900