methyl 4-[2-[2-[2-[[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetyl]oxymethyl]-4-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3-methylcyclopentyl]-3-hydroxypropoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Details

• Internal ID: 6e901f6d-3567-4b8c-8583-ca7f28d6b853
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: methyl 4-[2-[2-[2-[[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetyl]oxymethyl]-4-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3-methylcyclopentyl]-3-hydroxypropoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• SMILES (Canonical): CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC(CO)C3CC(C(C3COC(=O)CC4C(C(OC=C4C(=O)OC)OC5C(C(C(C(O5)CO)O)O)O)C=C)C)OC(=O)CC6C(=COC(C6=CC)OC7C(C(C(C(O7)CO)O)O)O)C(=O)OC
• SMILES (Isomeric): CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC(CO)C3CC(C(C3COC(=O)CC4C(C(OC=C4C(=O)OC)OC5C(C(C(C(O5)CO)O)O)O)C=C)C)OC(=O)CC6C(=COC(C6=CC)OC7C(C(C(C(O7)CO)O)O)O)C(=O)OC
• InChI: InChI=1S/C61H86O34/c1-8-26-30(34(53(78)81-5)21-86-56(26)93-59-50(75)47(72)44(69)38(16-63)90-59)12-41(66)84-19-25(15-62)29-11-37(89-43(68)14-32-28(10-3)58(88-23-36(32)55(80)83-7)95-61-52(77)49(74)46(71)40(18-65)92-61)24(4)33(29)20-85-42(67)13-31-27(9-2)57(87-22-35(31)54(79)82-6)94-60-51(76)48(73)45(70)39(17-64)91-60/h8-10,21-25,27,29-33,37-40,44-52,56-65,69-77H,2,11-20H2,1,3-7H3
• InChI Key: YHODBEJWZKYJQD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₈₆O₃₄
• Molecular Weight: 1363.30 g/mol
• Exact Mass: 1362.5000498 g/mol
• Topological Polar Surface Area (TPSA): 504.00 Ų
• XlogP: -4.00

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	98.66%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.91%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	90.49%	91.19%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.03%	95.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.49%	96.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	89.16%	95.83%
CHEMBL2996	Q05655	Protein kinase C delta	88.97%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.47%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.89%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.25%	86.33%
CHEMBL5028	O14672	ADAM10	87.14%	97.50%
CHEMBL2581	P07339	Cathepsin D	86.69%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.63%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.94%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	84.91%	94.73%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.54%	94.80%
CHEMBL1951	P21397	Monoamine oxidase A	83.25%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.11%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.03%	94.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.96%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.47%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.04%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.14%	96.90%

Plants that contains it

• Jasminum sambac

Cross-Links

• PubChem: 163010671
• LOTUS: LTS0022488
• wikiData: Q105348531