[(E)-3-[4-[(1R)-2-acetyloxy-1-[(1R,3R,4R,6S,7S)-7-acetyloxy-3-[(3R,4R)-4-acetyloxy-3-methoxycyclohexa-1,5-dien-1-yl]-4-(acetyloxymethyl)-6-methoxy-3,4,6,7-tetrahydro-1H-isochromen-1-yl]ethoxy]-3-methoxyphenyl]prop-2-enyl] acetate

Details

• Internal ID: 00b0c31e-6ba8-4831-a42e-4bec763d0099
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [(E)-3-[4-[(1R)-2-acetyloxy-1-[(1R,3R,4R,6S,7S)-7-acetyloxy-3-[(3R,4R)-4-acetyloxy-3-methoxycyclohexa-1,5-dien-1-yl]-4-(acetyloxymethyl)-6-methoxy-3,4,6,7-tetrahydro-1H-isochromen-1-yl]ethoxy]-3-methoxyphenyl]prop-2-enyl] acetate
• SMILES (Canonical): CC(=O)OCC=CC1=CC(=C(C=C1)OC(COC(=O)C)C2C3=CC(C(C=C3C(C(O2)C4=CC(C(C=C4)OC(=O)C)OC)COC(=O)C)OC)OC(=O)C)OC
• SMILES (Isomeric): CC(=O)OC/C=C/C1=CC(=C(C=C1)O[C@H](COC(=O)C)[C@H]2C3=C[C@@H]([C@H](C=C3[C@@H]([C@@H](O2)C4=C[C@H]([C@@H](C=C4)OC(=O)C)OC)COC(=O)C)OC)OC(=O)C)OC
• InChI: InChI=1S/C40H48O15/c1-22(41)49-15-9-10-27-11-13-33(34(16-27)46-6)54-38(21-51-24(3)43)40-30-19-37(53-26(5)45)36(48-8)18-29(30)31(20-50-23(2)42)39(55-40)28-12-14-32(52-25(4)44)35(17-28)47-7/h9-14,16-19,31-32,35-40H,15,20-21H2,1-8H3/b10-9+/t31-,32+,35+,36-,37-,38+,39-,40+/m0/s1
• InChI Key: UAUULMPZEMTKGA-QBBNERDSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₈O₁₅
• Molecular Weight: 768.80 g/mol
• Exact Mass: 768.29932082 g/mol
• Topological Polar Surface Area (TPSA): 178.00 Ų
• XlogP: 1.70

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.47%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.96%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.87%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.33%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.19%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.67%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	91.31%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	91.30%	94.73%
CHEMBL2413	P32246	C-C chemokine receptor type 1	90.80%	89.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.27%	95.56%
CHEMBL2535	P11166	Glucose transporter	88.79%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.95%	89.00%
CHEMBL2581	P07339	Cathepsin D	86.58%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.43%	89.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.11%	85.14%
CHEMBL4208	P20618	Proteasome component C5	83.91%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.35%	92.62%
CHEMBL5028	O14672	ADAM10	82.00%	97.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.65%	96.95%

Plants that contains it

• Pinus taeda

Cross-Links

• PubChem: 163187142
• LOTUS: LTS0102652
• wikiData: Q105269093