[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: dd36220e-276e-46d9-b5cf-8b75f2da8ce6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
• InChI: InChI=1S/C54H88O23/c1-49(2)14-16-54(48(69)77-46-42(68)38(64)35(61)28(74-46)22-70-44-40(66)36(62)32(58)25(19-55)71-44)17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(50(3,4)29(51)10-13-53(30,52)7)75-47-43(39(65)34(60)27(21-57)73-47)76-45-41(67)37(63)33(59)26(20-56)72-45/h8,24-47,55-68H,9-22H2,1-7H3/t24-,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43+,44+,45-,46-,47-,51-,52+,53+,54-/m0/s1
• InChI Key: YPIHCZNMLNJVSW-NMEUZNJHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₈O₂₃
• Molecular Weight: 1105.30 g/mol
• Exact Mass: 1104.57163905 g/mol
• Topological Polar Surface Area (TPSA): 374.00 Ų
• XlogP: 0.30

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	98.28%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.08%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.58%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.33%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	88.13%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.47%	95.50%
CHEMBL2581	P07339	Cathepsin D	86.43%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.62%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.56%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.53%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.45%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.86%	95.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.45%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.98%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.34%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.53%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.43%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.78%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	80.02%	95.93%

Plants that contains it

• Fatsia japonica
• Hedera helix

Cross-Links

• PubChem: 101593563
• LOTUS: LTS0151557
• wikiData: Q105351696