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

Details

• Internal ID: d55d8fd9-da7a-4bbb-8a3e-1dc4d0352acf
• 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,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(C(O9)C(=O)O)O)OC1C(C(C(C(O1)C)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)C(=O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
• InChI: InChI=1S/C60H96O27/c1-23-32(62)35(65)39(69)50(79-23)84-45-27(21-61)81-49(42(72)38(45)68)78-22-28-34(64)37(67)41(71)52(82-28)87-54(77)60-18-16-55(3,4)20-26(60)25-10-11-30-57(7)14-13-31(56(5,6)29(57)12-15-59(30,9)58(25,8)17-19-60)83-53-44(74)46(43(73)47(86-53)48(75)76)85-51-40(70)36(66)33(63)24(2)80-51/h10,23-24,26-47,49-53,61-74H,11-22H2,1-9H3,(H,75,76)/t23-,24-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45+,46-,47-,49+,50-,51-,52-,53+,57-,58+,59+,60-/m0/s1
• InChI Key: QFJJUJQDKVYMLM-OFLCZOFPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₉₆O₂₇
• Molecular Weight: 1249.40 g/mol
• Exact Mass: 1248.61389778 g/mol
• Topological Polar Surface Area (TPSA): 430.00 Ų
• XlogP: -0.60

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	98.77%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.87%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.01%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.17%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.06%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.26%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.12%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.47%	89.00%
CHEMBL2581	P07339	Cathepsin D	87.75%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	86.70%	90.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.89%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	84.33%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	84.20%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.49%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.44%	99.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.30%	93.00%
CHEMBL5028	O14672	ADAM10	80.95%	97.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.79%	95.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.33%	86.92%

Plants that contains it

• Hedera colchica

Cross-Links

• PubChem: 101720646
• LOTUS: LTS0091275
• wikiData: Q105219590