Isoforsythiaside

Details

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Internal ID 4b07a31e-f9df-40dd-b770-f767042af4f5
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
IUPAC Name [(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O
InChI InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)28(42-13)41-12-20-23(36)27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)26(39)29(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27-,28+,29+/m0/s1
InChI Key GKRBWXABVALDGQ-GCELSKRESA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C29H36O15
Molecular Weight 624.60 g/mol
Exact Mass 624.20542044 g/mol
Topological Polar Surface Area (TPSA) 245.00 Ų
XlogP -0.50

Synonyms

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Isoforsythiaside
1177581-50-8
1357910-26-9
[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Isoforsythoside A
ACon1_001686
HY-N5042
MFCD26967853
AKOS037514702
NCGC00180246-01
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Isoforsythiaside

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 99.71% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.14% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.36% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.96% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 93.98% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.97% 89.00%
CHEMBL3194 P02766 Transthyretin 92.77% 90.71%
CHEMBL2581 P07339 Cathepsin D 92.68% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.18% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.45% 99.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.11% 97.36%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.04% 86.92%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 86.13% 80.78%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.61% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.96% 95.56%
CHEMBL4208 P20618 Proteasome component C5 83.55% 90.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.36% 96.37%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.34% 95.89%

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.
Forsythia suspensa
Forsythia viridissima

Cross-Links

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PubChem 23958169
NPASS NPC135681