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

Details

• Internal ID: 7b6709ce-8878-4099-8b0e-92da9da562b0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: (1S,4aS,5R,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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)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)O)O)O)O
• InChI: InChI=1S/C18H24O12S/c1-31-18(26)28-4-6-2-8(20)11-7(15(24)25)5-27-16(10(6)11)30-17-14(23)13(22)12(21)9(3-19)29-17/h2,5,8-14,16-17,19-23H,3-4H2,1H3,(H,24,25)/t8-,9-,10-,11+,12-,13+,14+,16+,17-/m1/s1
• InChI Key: ICTKKPLVSHVNDV-SQMIGXOTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₁₂S
• Molecular Weight: 464.40 g/mol
• Exact Mass: 464.09884737 g/mol
• Topological Polar Surface Area (TPSA): 218.00 Ų
• XlogP: -2.30

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	95.67%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.17%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.87%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.25%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.50%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.25%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.64%	89.00%
CHEMBL2581	P07339	Cathepsin D	81.28%	98.95%

Plants that contains it

• Saprosma scortechinii

Cross-Links

• PubChem: 158661012
• LOTUS: LTS0164529
• wikiData: Q105111157