(2S,3S,4R,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-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

Details

• Internal ID: d14b218f-3caf-41ab-9312-533b26f6ff81
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4R,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-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-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)OC1C(C(C(O1)CO)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[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
• InChI: InChI=1S/C59H94O27/c1-23-32(62)35(65)40(70)49(78-23)83-44-27(21-61)80-48(42(72)37(44)67)77-22-28-34(64)36(66)41(71)51(81-28)86-53(76)59-17-15-54(2,3)19-25(59)24-9-10-30-56(6)13-12-31(55(4,5)29(56)11-14-58(30,8)57(24,7)16-18-59)82-52-43(73)38(68)45(46(85-52)47(74)75)84-50-39(69)33(63)26(20-60)79-50/h9,23,25-46,48-52,60-73H,10-22H2,1-8H3,(H,74,75)/t23-,25-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44+,45-,46-,48+,49-,50-,51-,52+,56-,57+,58+,59-/m0/s1
• InChI Key: QMWGENYLDKXCTJ-QGJSZGQUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₄O₂₇
• Molecular Weight: 1235.40 g/mol
• Exact Mass: 1234.59824772 g/mol
• Topological Polar Surface Area (TPSA): 430.00 Ų
• XlogP: -1.00

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	98.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.77%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.34%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.59%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.06%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.84%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.90%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.64%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	87.21%	90.17%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.45%	97.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.59%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	84.20%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.01%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.55%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.49%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.43%	96.77%
CHEMBL5028	O14672	ADAM10	80.95%	97.50%

Plants that contains it

• Haplophyllum obtusifolium
• Tetrapanax papyrifer

Cross-Links

• PubChem: 163089060
• LOTUS: LTS0182588
• wikiData: Q104950330