(1S,4aS,5S,7aS)-1-[(2S,3R,4R,5S,6R)-5-[(1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

Details

• Internal ID: fbf640f5-303d-47c0-a6c6-e7a07c77372a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: (1S,4aS,5S,7aS)-1-[(2S,3R,4R,5S,6R)-5-[(1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
• SMILES (Canonical): CSC(=O)OCC1=CC(C2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)OC(=O)C4=COC(C5C4C(C=C5COC(=O)SC)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O
• SMILES (Isomeric): CSC(=O)OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OC(=O)C4=CO[C@H]([C@H]5[C@@H]4[C@H](C=C5COC(=O)SC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O
• InChI: InChI=1S/C36H46O23S2/c1-60-35(49)53-7-11-3-15(39)21-13(29(46)47)9-51-31(19(11)21)59-34-27(45)25(43)28(18(6-38)56-34)57-30(48)14-10-52-32(58-33-26(44)24(42)23(41)17(5-37)55-33)20-12(4-16(40)22(14)20)8-54-36(50)61-2/h3-4,9-10,15-28,31-34,37-45H,5-8H2,1-2H3,(H,46,47)/t15-,16-,17+,18+,19+,20+,21-,22-,23+,24-,25+,26+,27+,28+,31-,32-,33-,34-/m0/s1
• InChI Key: OCXLLLWIXQZTLP-AGROLFMWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₆O₂₃S₂
• Molecular Weight: 910.90 g/mol
• Exact Mass: 910.18713006 g/mol
• Topological Polar Surface Area (TPSA): 404.00 Ų
• XlogP: -4.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.32%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.52%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.39%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	90.67%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.62%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.15%	97.36%
CHEMBL1811	P34995	Prostanoid EP1 receptor	83.84%	95.71%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	82.75%	96.09%
CHEMBL5255	O00206	Toll-like receptor 4	82.42%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.65%	95.56%

Plants that contains it

• Saprosma scortechinii

Cross-Links

• PubChem: 21672044
• LOTUS: LTS0096807
• wikiData: Q105189639