(2S,3S,4S,5R,6R)-6-[[(3S,4R,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-(hydroxymethyl)-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]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: 19c49602-d41d-4992-af95-1255d1d54f0e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4R,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-(hydroxymethyl)-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]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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)CO)OC9C(C(C(C(O9)C(=O)O)O)O)OC1C(C(C(C(O1)CO)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]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)C(=O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
• InChI: InChI=1S/C60H96O29/c1-23-32(64)35(67)41(73)50(81-23)86-45-27(20-62)83-49(44(76)40(45)72)80-21-28-34(66)37(69)43(75)52(84-28)89-54(79)60-16-14-55(2,3)18-25(60)24-8-9-30-56(4)12-11-31(57(5,22-63)29(56)10-13-59(30,7)58(24,6)15-17-60)85-53-47(39(71)38(70)46(87-53)48(77)78)88-51-42(74)36(68)33(65)26(19-61)82-51/h8,23,25-47,49-53,61-76H,9-22H2,1-7H3,(H,77,78)/t23-,25-,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+,56-,57-,58+,59+,60-/m0/s1
• InChI Key: OJAPPKDJIFLTTR-GAMCAXJXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₉₆O₂₉
• Molecular Weight: 1281.40 g/mol
• Exact Mass: 1280.60372702 g/mol
• Topological Polar Surface Area (TPSA): 470.00 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	98.09%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.80%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.00%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.89%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.09%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.85%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.84%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.14%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.19%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	82.93%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.86%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.71%	99.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.11%	93.00%
CHEMBL2581	P07339	Cathepsin D	81.91%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.60%	95.89%
CHEMBL5028	O14672	ADAM10	80.95%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	80.06%	90.17%

Plants that contains it

• Meryta lanceolata

Cross-Links

• PubChem: 162845985
• LOTUS: LTS0096354
• wikiData: Q105192964