[(1R,4aS,7R,7aS)-7-(acetyloxymethyl)-7-hydroxy-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate

Details

• Internal ID: 1000e147-7110-48be-abc1-98c465323289
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: [(1R,4aS,7R,7aS)-7-(acetyloxymethyl)-7-hydroxy-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
• SMILES (Canonical): CC(C)CC(=O)OC1C2C(CCC2(COC(=O)C)O)C(=CO1)COC3C(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)O)O)O)O
• SMILES (Isomeric): CC(C)CC(=O)O[C@@H]1[C@H]2[C@H](CC[C@@]2(COC(=O)C)O)C(=CO1)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O
• InChI: InChI=1S/C32H42O14/c1-17(2)12-25(36)46-30-26-22(10-11-32(26,40)16-44-18(3)33)20(13-42-30)14-43-31-29(39)28(38)27(37)23(45-31)15-41-24(35)9-6-19-4-7-21(34)8-5-19/h4-9,13,17,22-23,26-31,34,37-40H,10-12,14-16H2,1-3H3/b9-6+/t22-,23-,26-,27-,28+,29-,30-,31-,32+/m1/s1
• InChI Key: USYGRXORRSAVFG-DQVDAXBVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₂O₁₄
• Molecular Weight: 650.70 g/mol
• Exact Mass: 650.25745601 g/mol
• Topological Polar Surface Area (TPSA): 208.00 Ų
• XlogP: 0.60

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	99.08%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.34%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.43%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.47%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.01%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.27%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.93%	96.00%
CHEMBL2581	P07339	Cathepsin D	93.69%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	93.65%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.23%	95.89%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.05%	94.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.76%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.43%	100.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	86.53%	89.67%
CHEMBL206	P03372	Estrogen receptor alpha	85.89%	97.64%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.73%	100.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.63%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.62%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	85.49%	92.50%
CHEMBL221	P23219	Cyclooxygenase-1	84.66%	90.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.26%	97.21%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.82%	94.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.99%	94.80%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.22%	97.25%
CHEMBL5028	O14672	ADAM10	81.86%	97.50%
CHEMBL242	Q92731	Estrogen receptor beta	81.49%	98.35%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.23%	85.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.93%	94.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.55%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	80.30%	94.73%

Plants that contains it

• Viburnum japonicum

Cross-Links

• PubChem: 163185662
• LOTUS: LTS0238444
• wikiData: Q105278580