(2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: 7003d799-2c4a-411c-8546-25c8681d8033
• 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,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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]-4,5-dihydroxy-3-[(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(C(OC(C2O)OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C)OC8C(C(C(C(O8)C(=O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)(C)C)CO)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)CO)O)O)O)O
• InChI: InChI=1S/C54H86O23/c1-22-30(57)33(60)36(63)44(70-22)74-40-32(59)26(21-56)72-47(39(40)66)77-48(69)54-17-15-49(2,3)19-24(54)23-9-10-28-51(6)13-12-29(50(4,5)27(51)11-14-53(28,8)52(23,7)16-18-54)73-46-38(65)35(62)41(42(76-46)43(67)68)75-45-37(64)34(61)31(58)25(20-55)71-45/h9,22,24-42,44-47,55-66H,10-21H2,1-8H3,(H,67,68)/t22-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33+,34-,35+,36+,37+,38+,39+,40-,41-,42-,44-,45-,46+,47-,51-,52+,53+,54-/m0/s1
• InChI Key: NZZDNKHRFUVHHV-ALRMUTAOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₆O₂₃
• Molecular Weight: 1103.20 g/mol
• Exact Mass: 1102.55598899 g/mol
• Topological Polar Surface Area (TPSA): 371.00 Ų
• XlogP: 1.10

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	98.62%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.80%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.80%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.25%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.48%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.63%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.45%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.42%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.62%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.54%	99.17%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.28%	97.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.49%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.56%	90.17%
CHEMBL5255	O00206	Toll-like receptor 4	81.81%	92.50%

Plants that contains it

• Polyscias fruticosa

Cross-Links

• PubChem: 101941084
• LOTUS: LTS0045068
• wikiData: Q105188523