(1S,4aS,7aS)-7-[[(E)-3-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-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: 0841ec29-e5e0-4261-b769-e0b86f5e8d25
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (1S,4aS,7aS)-7-[[(E)-3-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-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(=C1O)OC)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(=C1O)OC)[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/C36H40O17/c1-47-23-9-17(10-24(48-2)28(23)41)32-20(11-37)19-7-15(8-22(39)33(19)52-32)3-6-26(40)49-13-16-4-5-18-21(34(45)46)14-50-35(27(16)18)53-36-31(44)30(43)29(42)25(12-38)51-36/h3-4,6-10,14,18,20,25,27,29-32,35-39,41-44H,5,11-13H2,1-2H3,(H,45,46)/b6-3+/t18-,20-,25-,27-,29-,30+,31-,32+,35+,36+/m1/s1
• InChI Key: TVWSTEITDYJUBB-BNEOTGITSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₀O₁₇
• Molecular Weight: 744.70 g/mol
• Exact Mass: 744.22654980 g/mol
• Topological Polar Surface Area (TPSA): 261.00 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	99.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.20%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.29%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.26%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.63%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.39%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.63%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.94%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.58%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	90.18%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.70%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.53%	96.61%
CHEMBL2581	P07339	Cathepsin D	84.29%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	83.72%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.78%	99.23%
CHEMBL3194	P02766	Transthyretin	82.57%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.56%	95.89%
CHEMBL5028	O14672	ADAM10	80.62%	97.50%

Plants that contains it

• Scyphiphora hydrophylacea

Cross-Links

• PubChem: 162889766
• LOTUS: LTS0223623
• wikiData: Q105265586