[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(4R,7S,8S,11S)-6-(methylsulfanylcarbonyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-3-yl] (1S,4aS,5R,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-carboxylate

Details

• Internal ID: 776db376-003a-4832-9cfb-143cbb3c73f6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(4R,7S,8S,11S)-6-(methylsulfanylcarbonyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-3-yl] (1S,4aS,5R,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-carboxylate
• SMILES (Canonical): CSC(=O)OCC1=CC(C2C1C(OC=C2C(=O)OC3C(C(C(OC3OC4C5C6C(C=C5COC(=O)SC)OC(=O)C6=CO4)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)O
• SMILES (Isomeric): CSC(=O)OCC1=C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4[C@H]5[C@@H]6[C@@H](C=C5COC(=O)SC)OC(=O)C6=CO4)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
• InChI: InChI=1S/C36H44O22S2/c1-59-35(47)51-7-11-3-15(39)21-13(9-49-31(19(11)21)57-33-27(44)25(42)23(40)17(5-37)54-33)30(46)56-28-26(43)24(41)18(6-38)55-34(28)58-32-20-12(8-52-36(48)60-2)4-16-22(20)14(10-50-32)29(45)53-16/h3-4,9-10,15-28,31-34,37-44H,5-8H2,1-2H3/t15-,16-,17-,18-,19-,20-,21+,22+,23-,24-,25+,26+,27-,28-,31+,32+,33+,34+/m1/s1
• InChI Key: YUOFAUXZZZPWPA-SLZDHSGSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₄O₂₂S₂
• Molecular Weight: 892.90 g/mol
• Exact Mass: 892.17656537 g/mol
• Topological Polar Surface Area (TPSA): 373.00 Ų
• XlogP: -3.00

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	93.78%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.44%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	91.40%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.09%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.03%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.73%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.19%	97.36%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.17%	94.00%
CHEMBL5255	O00206	Toll-like receptor 4	85.35%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.77%	89.00%

Plants that contains it

• Saprosma scortechinii

Cross-Links

• PubChem: 162928863
• LOTUS: LTS0018210
• wikiData: Q105364258