[(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4a-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 94d0ca8a-6572-4f5c-979c-d45706a1da6e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4a-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1=CC(=CC=C1C=CC(=O)OC2C(C(C(OC2OC34C=COC(C3C(=CC4O)CO)OC5C(C(C(C(O5)CO)O)O)O)CO)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@]34C=CO[C@H]([C@@H]3C(=C[C@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O)O)O
• InChI: InChI=1S/C30H38O17/c31-10-14-9-18(35)30(7-8-42-27(20(14)30)46-28-25(41)23(39)21(37)16(11-32)43-28)47-29-26(24(40)22(38)17(12-33)44-29)45-19(36)6-3-13-1-4-15(34)5-2-13/h1-9,16-18,20-29,31-35,37-41H,10-12H2/b6-3+/t16-,17-,18-,20+,21-,22-,23+,24+,25-,26-,27+,28+,29+,30+/m1/s1
• InChI Key: HONPFKTXDIQEGI-NZTXADQGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₈O₁₇
• Molecular Weight: 670.60 g/mol
• Exact Mass: 670.21089974 g/mol
• Topological Polar Surface Area (TPSA): 275.00 Ų
• XlogP: -3.40

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	99.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.44%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.20%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.36%	89.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	92.27%	89.67%
CHEMBL3194	P02766	Transthyretin	90.91%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.63%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.33%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.11%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.32%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.40%	99.17%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	84.55%	88.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.34%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.06%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	83.55%	94.73%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.37%	85.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.95%	86.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.03%	95.89%
CHEMBL4208	P20618	Proteasome component C5	81.62%	90.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.33%	97.36%

Plants that contains it

• Stachys byzantina

Cross-Links

• PubChem: 162958981
• LOTUS: LTS0020018
• wikiData: Q105031416