[(1S,4aS,6S,7R,7aS)-7-(acetyloxymethyl)-4-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxymethyl]-6,7-dihydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate

Details

• Internal ID: fb740a94-8ee5-4e04-a686-496498d88ef3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: [(1S,4aS,6S,7R,7aS)-7-(acetyloxymethyl)-4-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxymethyl]-6,7-dihydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
• SMILES (Canonical): CC(C)CC(=O)OC1C2C(CC(C2(COC(=O)C)O)O)C(=CO1)COC3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O
• SMILES (Isomeric): CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@]2(COC(=O)C)O)O)C(=CO1)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C\C4=CC=C(C=C4)O
• InChI: InChI=1S/C32H42O15/c1-16(2)10-25(38)47-30-26-21(11-23(36)32(26,41)15-44-17(3)34)19(13-42-30)14-43-31-29(28(40)27(39)22(12-33)45-31)46-24(37)9-6-18-4-7-20(35)8-5-18/h4-9,13,16,21-23,26-31,33,35-36,39-41H,10-12,14-15H2,1-3H3/b9-6-/t21-,22-,23+,26-,27-,28+,29-,30+,31-,32-/m1/s1
• InChI Key: AAALJWLFINEDCQ-DLCWQLDFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₂O₁₅
• Molecular Weight: 666.70 g/mol
• Exact Mass: 666.25237063 g/mol
• Topological Polar Surface Area (TPSA): 228.00 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	99.01%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	98.22%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.16%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.02%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	94.81%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.70%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.66%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.65%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.22%	96.00%
CHEMBL2581	P07339	Cathepsin D	94.13%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.10%	94.45%
CHEMBL206	P03372	Estrogen receptor alpha	91.34%	97.64%
CHEMBL242	Q92731	Estrogen receptor beta	89.33%	98.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.33%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.61%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.85%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	85.57%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.29%	99.17%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.25%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.25%	94.62%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.73%	85.00%
CHEMBL3401	O75469	Pregnane X receptor	83.43%	94.73%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	83.04%	94.97%
CHEMBL5255	O00206	Toll-like receptor 4	81.44%	92.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.81%	100.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.52%	89.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.43%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.35%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.26%	96.95%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.21%	94.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.09%	89.62%

Plants that contains it

• Viburnum ayavacense
• Viburnum tinus

Cross-Links

• PubChem: 101915806
• LOTUS: LTS0176624
• wikiData: Q104666917