(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aS,9S,12aS,14aR,14bR)-8,9-dihydroxy-8a-(hydroxymethyl)-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-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: fecbaaaa-eb7f-45bb-93ed-fee18cc8653b
• 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,8R,8aS,9S,12aS,14aR,14bR)-8,9-dihydroxy-8a-(hydroxymethyl)-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-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-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(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CC=C8C7(CC(C9(C8CC(CC9O)(C)C)CO)O)C)C)C)C(=O)O)O)CO)O)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]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7(C[C@H]([C@@]9([C@H]8CC(C[C@@H]9O)(C)C)CO)O)C)C)C)C(=O)O)O)CO)O)O)O)O)O
• InChI: InChI=1S/C54H88O24/c1-21-31(60)34(63)37(66)45(71-21)77-42-36(65)33(62)25(19-56)73-47(42)75-40-39(68)41(44(69)70)76-48(43(40)78-46-38(67)35(64)32(61)24(18-55)72-46)74-30-12-13-51(6)26(50(30,4)5)11-14-52(7)27(51)10-9-22-23-15-49(2,3)16-28(58)54(23,20-57)29(59)17-53(22,52)8/h9,21,23-43,45-48,55-68H,10-20H2,1-8H3,(H,69,70)/t21-,23-,24+,25+,26-,27+,28-,29+,30-,31-,32+,33-,34+,35-,36-,37+,38+,39-,40-,41-,42+,43+,45-,46-,47-,48+,51-,52+,53+,54+/m0/s1
• InChI Key: BUIOZZJEVAFSTE-GABFKREGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₈O₂₄
• Molecular Weight: 1121.30 g/mol
• Exact Mass: 1120.56655367 g/mol
• Topological Polar Surface Area (TPSA): 394.00 Ų
• XlogP: 0.20

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	97.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.18%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.41%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.84%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.04%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.97%	97.36%
CHEMBL221	P23219	Cyclooxygenase-1	89.41%	90.17%
CHEMBL2581	P07339	Cathepsin D	86.15%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.65%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.17%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.13%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.23%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.58%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.15%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.81%	95.89%
CHEMBL5028	O14672	ADAM10	80.80%	97.50%

Plants that contains it

• Ternstroemia gymnanthera

Cross-Links

• PubChem: 11274788
• LOTUS: LTS0269424
• wikiData: Q104946119