(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid

Details

• Internal ID: e0590311-826e-40de-a834-0fd01e6afb17
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C)O)O)OS(=O)(=O)O)C)C)C2C1C)C(=O)O)C(=O)OC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O)OS(=O)(=O)O)C)C)[C@@H]2[C@H]1C)C(=O)O)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
• InChI: InChI=1S/C42H66O17S/c1-19-10-15-41(37(51)58-34-32(48)30(46)29(45)23(18-43)56-34)16-17-42(36(49)50)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)57-35-33(59-60(52,53)54)31(47)28(44)21(3)55-35/h8,19-21,23-35,43-48H,9-18H2,1-7H3,(H,49,50)(H,52,53,54)/t19-,20+,21-,23-,24+,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,39+,40-,41+,42-/m1/s1
• InChI Key: DDVZERLQXNLWHT-KZNIDIGNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₆O₁₇S
• Molecular Weight: 875.00 g/mol
• Exact Mass: 874.40207181 g/mol
• Topological Polar Surface Area (TPSA): 285.00 Ų
• XlogP: 2.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.41%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.58%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.19%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.13%	97.36%
CHEMBL2581	P07339	Cathepsin D	90.66%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.37%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	89.49%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.41%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	87.61%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.93%	100.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.61%	95.83%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.84%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.08%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.22%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.10%	94.00%
CHEMBL5028	O14672	ADAM10	81.27%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.95%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.07%	93.56%

Plants that contains it

• Zygophyllum fabago

Cross-Links

• PubChem: 101027587
• LOTUS: LTS0105810
• wikiData: Q104976964