methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Details

• Internal ID: 7f749c5c-d27a-47d7-8c1f-dc28611e610d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• SMILES (Canonical): CC(=O)OCC1C(C(C(C(O1)OC2C3C(C(CC3(C(=CO2)C(=O)OC)O)OC(=O)C=CC4=CC=C(C=C4)OC)(C)O)OC(=O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3[C@@]([C@H](C[C@@]3(C(=CO2)C(=O)OC)O)OC(=O)/C=C/C4=CC=C(C=C4)OC)(C)O)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C35H42O18/c1-17(36)46-16-24-27(48-18(2)37)28(49-19(3)38)29(50-20(4)39)32(51-24)53-33-30-34(5,42)25(14-35(30,43)23(15-47-33)31(41)45-7)52-26(40)13-10-21-8-11-22(44-6)12-9-21/h8-13,15,24-25,27-30,32-33,42-43H,14,16H2,1-7H3/b13-10+/t24-,25+,27-,28+,29-,30-,32+,33+,34+,35+/m1/s1
• InChI Key: KMDQUAQMBDQQHW-URAPXJJOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₂O₁₈
• Molecular Weight: 750.70 g/mol
• Exact Mass: 750.23711449 g/mol
• Topological Polar Surface Area (TPSA): 235.00 Ų
• XlogP: 1.20

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	98.88%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.29%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.28%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.54%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.03%	94.45%
CHEMBL4208	P20618	Proteasome component C5	92.82%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.43%	97.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.73%	97.28%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.44%	92.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.73%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.51%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.41%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.38%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.42%	91.07%
CHEMBL3401	O75469	Pregnane X receptor	83.40%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.81%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	81.84%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	81.68%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.50%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	81.50%	92.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.72%	85.14%

Plants that contains it

• Duranta erecta

Cross-Links

• PubChem: 15736587
• LOTUS: LTS0084910
• wikiData: Q105142936