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methyl 5-ethylidene-4-[2-[[3-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-5-[1-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-hydroxyethyl]-2-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 6a4efa09-de23-4ef0-9ede-246c48e31317
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name methyl 5-ethylidene-4-[2-[[3-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-5-[1-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-hydroxyethyl]-2-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C60H84O34/c1-8-24-27(32(52(77)80-5)20-84-55(24)92-58-49(74)46(71)43(68)37(16-62)89-58)12-40(65)83-19-31-23(4)35(87-41(66)13-28-25(9-2)56(85-21-33(28)53(78)81-6)93-59-50(75)47(72)44(69)38(17-63)90-59)11-30(31)36(15-61)88-42(67)14-29-26(10-3)57(86-22-34(29)54(79)82-7)94-60-51(76)48(73)45(70)39(18-64)91-60/h8-10,20-23,27-31,35-39,43-51,55-64,68-76H,11-19H2,1-7H3
InChI Key RQPSVPPUEFVNFC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H84O34
Molecular Weight 1349.30 g/mol
Exact Mass 1348.4843997 g/mol
Topological Polar Surface Area (TPSA) 504.00 Ų
XlogP -4.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 5-ethylidene-4-[2-[[3-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-5-[1-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-hydroxyethyl]-2-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 98.46% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.98% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.02% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.11% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 87.83% 94.73%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.23% 94.80%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.87% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.82% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.49% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 86.40% 91.19%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.30% 95.83%
CHEMBL5028 O14672 ADAM10 85.22% 97.50%
CHEMBL2996 Q05655 Protein kinase C delta 83.94% 97.79%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.98% 86.92%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.81% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 81.50% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.67% 94.45%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Glycosmis parviflora
Jasminum sambac

Cross-Links

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PubChem 163036833
LOTUS LTS0094347
wikiData Q105213332