[4a-Hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] 3-phenylprop-2-enoate

Details

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Internal ID 84431dff-5aa3-4e11-8fe0-5188b85fb09b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
IUPAC Name [4a-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] 3-phenylprop-2-enoate
SMILES (Canonical) CC1(CCC2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)OC(=O)C=CC4=CC=CC=C4
SMILES (Isomeric) CC1(CCC2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)OC(=O)C=CC4=CC=CC=C4
InChI InChI=1S/C24H30O10/c1-23(34-16(26)8-7-14-5-3-2-4-6-14)9-10-24(30)11-12-31-22(20(23)24)33-21-19(29)18(28)17(27)15(13-25)32-21/h2-8,11-12,15,17-22,25,27-30H,9-10,13H2,1H3
InChI Key ZBNLXIAXKWPLCF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H30O10
Molecular Weight 478.50 g/mol
Exact Mass 478.18389715 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 0.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4a-Hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] 3-phenylprop-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 98.29% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 97.79% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.02% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.22% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.46% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.26% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.37% 95.56%
CHEMBL5028 O14672 ADAM10 87.73% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.53% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.92% 100.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.46% 94.62%
CHEMBL3401 O75469 Pregnane X receptor 80.35% 94.73%

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.
Phlogacanthus curviflorus

Cross-Links

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PubChem 163062215
LOTUS LTS0048085
wikiData Q105370730