(1S,4aS,7aS)-7-[[(E)-3-[(2R,3S)-7-hydroxy-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]oxymethyl]-1-[(2S,3R,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: 9969e142-db7c-4fce-951a-75608cce5237
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (1S,4aS,7aS)-7-[[(E)-3-[(2R,3S)-7-hydroxy-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]oxymethyl]-1-[(2S,3R,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): COC1=CC(=CC(=C1)O)C2C(C3=C(O2)C(=CC(=C3)C=CC(=O)OCC4=CCC5C4C(OC=C5C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)O)CO
• SMILES (Isomeric): COC1=CC(=CC(=C1)O)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)/C=C/C(=O)OCC4=CC[C@H]5[C@@H]4[C@@H](OC=C5C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)CO
• InChI: InChI=1S/C35H38O16/c1-46-19-9-17(8-18(38)10-19)31-22(11-36)21-6-15(7-24(39)32(21)50-31)2-5-26(40)47-13-16-3-4-20-23(33(44)45)14-48-34(27(16)20)51-35-30(43)29(42)28(41)25(12-37)49-35/h2-3,5-10,14,20,22,25,27-31,34-39,41-43H,4,11-13H2,1H3,(H,44,45)/b5-2+/t20-,22-,25-,27-,28-,29+,30-,31+,34+,35+/m1/s1
• InChI Key: WJIBQUKBEVAHAF-YIGWBOCFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₈O₁₆
• Molecular Weight: 714.70 g/mol
• Exact Mass: 714.21598512 g/mol
• Topological Polar Surface Area (TPSA): 251.00 Ų
• XlogP: -0.10

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	99.41%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.79%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.19%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.20%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.19%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	94.06%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.99%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.21%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.85%	96.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.94%	91.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.71%	86.92%
CHEMBL5255	O00206	Toll-like receptor 4	86.49%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.37%	99.23%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.06%	96.61%
CHEMBL2581	P07339	Cathepsin D	83.91%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.59%	99.15%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.84%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	81.24%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.98%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	80.04%	95.93%
CHEMBL4208	P20618	Proteasome component C5	80.00%	90.00%

Plants that contains it

• Scyphiphora hydrophylacea

Cross-Links

• PubChem: 162973998
• LOTUS: LTS0201070
• wikiData: Q105306797