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[(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-6-[[(1R,2S,4S,5S,6S,10R)-2-(hydroxymethyl)-10-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

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 94dc53dc-017f-4c65-ac96-89155a08e785
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters
IUPAC Name [(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-6-[[(1R,2S,4S,5S,6S,10R)-2-(hydroxymethyl)-10-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)OC(=O)C)OC(=O)C=CC6=CC=C(C=C6)OC
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]3C=CO[C@@H]([C@H]3[C@@]4([C@H]2O4)CO)O[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)CO)O)O)O)O)OC(=O)C)OC(=O)/C=C/C6=CC=C(C=C6)OC
InChI InChI=1S/C33H42O17/c1-14-26(47-20(37)9-6-16-4-7-17(42-3)8-5-16)28(45-15(2)36)25(41)32(44-14)48-27-18-10-11-43-30(21(18)33(13-35)29(27)50-33)49-31-24(40)23(39)22(38)19(12-34)46-31/h4-11,14,18-19,21-32,34-35,38-41H,12-13H2,1-3H3/b9-6+/t14-,18-,19-,21-,22+,23+,24-,25+,26-,27-,28-,29-,30+,31+,32-,33+/m0/s1
InChI Key VORMEQNHMJOLMM-HXMVLMOXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H42O17
Molecular Weight 710.70 g/mol
Exact Mass 710.24219987 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP -1.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-6-[[(1R,2S,4S,5S,6S,10R)-2-(hydroxymethyl)-10-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.45% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.16% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.62% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.49% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.18% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.87% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.32% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.67% 86.92%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.91% 97.36%
CHEMBL4208 P20618 Proteasome component C5 88.81% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.75% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 86.37% 94.73%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 85.69% 87.67%
CHEMBL2581 P07339 Cathepsin D 84.85% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.35% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.62% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.29% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.80% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 80.56% 95.93%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 80.40% 81.11%

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.
Buddleja japonica
Scrophularia nodosa

Cross-Links

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PubChem 162911784
LOTUS LTS0051898
wikiData Q105290372