(E)-N-[(2R)-2-hydroxy-2-[4-[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]-3-methylsulfonylprop-2-enamide

Details

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Internal ID a780ef4e-817f-4416-ad82-a97cb9b05abc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
IUPAC Name (E)-N-[(2R)-2-hydroxy-2-[4-[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]-3-methylsulfonylprop-2-enamide
SMILES (Canonical) CC(=CCOC1=CC=C(C=C1)C(CNC(=O)C=CS(=O)(=O)C)O)CCC=C(C)CO
SMILES (Isomeric) C/C(=C\COC1=CC=C(C=C1)[C@H](CNC(=O)/C=C/S(=O)(=O)C)O)/CC/C=C(\C)/CO
InChI InChI=1S/C22H31NO6S/c1-17(5-4-6-18(2)16-24)11-13-29-20-9-7-19(8-10-20)21(25)15-23-22(26)12-14-30(3,27)28/h6-12,14,21,24-25H,4-5,13,15-16H2,1-3H3,(H,23,26)/b14-12+,17-11+,18-6+/t21-/m0/s1
InChI Key FHJXHFKYHBPELW-DKOGWASHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H31NO6S
Molecular Weight 437.60 g/mol
Exact Mass 437.18720888 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 1.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E)-N-[(2R)-2-hydroxy-2-[4-[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]-3-methylsulfonylprop-2-enamide

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
CHEMBL2039 P27338 Monoamine oxidase B 97.43% 92.51%
CHEMBL2581 P07339 Cathepsin D 96.84% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.16% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 94.88% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.68% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.70% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.98% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.15% 95.56%
CHEMBL3437 Q16853 Amine oxidase, copper containing 89.25% 94.00%
CHEMBL3902 P09211 Glutathione S-transferase Pi 87.47% 93.81%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.98% 94.45%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.09% 89.67%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.47% 94.33%

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 chlorosperma

Cross-Links

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PubChem 163185097
LOTUS LTS0062770
wikiData Q104995307