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

Details

• Internal ID: 476cd09d-aa70-4231-9e22-962ca1c0a605
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bS)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C6(CCC(C(C6CCC5(C4(CC3)C)C)(C)C=O)OC7C(C(C(C(O7)C(=O)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)(C)C)OC1C(C(C(C(O1)C)OC1C(C(C(CO1)O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@]5(CC[C@@H]([C@@]6(C)C=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]2CC(CC3)(C)C)C)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O
• InChI: InChI=1S/C64H100O31/c1-24-34(69)39(74)49(93-54-44(79)40(75)46(25(2)87-54)90-52-41(76)35(70)28(67)21-84-52)56(86-24)95-58(83)64-17-15-59(3,4)19-27(64)26-9-10-32-60(5)13-12-33(61(6,23-66)31(60)11-14-63(32,8)62(26,7)16-18-64)89-57-50(94-55-43(78)38(73)37(72)30(20-65)88-55)47(45(80)48(92-57)51(81)82)91-53-42(77)36(71)29(68)22-85-53/h9,23-25,27-50,52-57,65,67-80H,10-22H2,1-8H3,(H,81,82)/t24-,25+,27+,28-,29-,30-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40-,41-,42-,43-,44-,45+,46+,47+,48+,49-,50-,52+,53+,54+,55+,56+,57-,60-,61+,62-,63-,64+/m1/s1
• InChI Key: KEXAKVAEOKDKBR-FEQHZCPVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₁₀₀O₃₁
• Molecular Weight: 1365.50 g/mol
• Exact Mass: 1364.6248564 g/mol
• Topological Polar Surface Area (TPSA): 486.00 Ų
• XlogP: -2.30

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	98.23%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.82%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.56%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.28%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.86%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.82%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.19%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.71%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.99%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.06%	86.92%
CHEMBL4302	P08183	P-glycoprotein 1	86.92%	92.98%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.23%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.71%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.59%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.21%	99.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.14%	96.77%
CHEMBL5028	O14672	ADAM10	82.52%	97.50%
CHEMBL226	P30542	Adenosine A1 receptor	80.47%	95.93%

Plants that contains it

• Eremogone juncea

Cross-Links

• PubChem: 162980864
• LOTUS: LTS0083753
• wikiData: Q105140230