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6,7-Dihydrophomopsolide B

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 c5f6629a-f202-4529-87b9-890f942ab163
Taxonomy Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
IUPAC Name [(2S,3S)-2-[(3S,4S)-3,4-dihydroxypentyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C=CC(=O)OC1CCC(C(C)O)O
SMILES (Isomeric) C/C=C(\C)/C(=O)O[C@H]1C=CC(=O)O[C@H]1CC[C@@H]([C@H](C)O)O
InChI InChI=1S/C15H22O6/c1-4-9(2)15(19)21-13-7-8-14(18)20-12(13)6-5-11(17)10(3)16/h4,7-8,10-13,16-17H,5-6H2,1-3H3/b9-4+/t10-,11-,12-,13-/m0/s1
InChI Key ZFVYHTGRRBKBJE-BUEHMHBYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H22O6
Molecular Weight 298.33 g/mol
Exact Mass 298.14163842 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 1.30

Synonyms

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((2S,3S)-2-((3S,4S)-3,4-dihydroxypentyl)-6-oxo-2,3-dihydropyran-3-yl) (E)-2-methylbut-2-enoate
[(2S,3S)-2-[(3S,4S)-3,4-dihydroxypentyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
RefChem:103826
CHEMBL512404
NSC740602
NSC-740602

2D Structure

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2D Structure of 6,7-Dihydrophomopsolide B

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 95.26% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.57% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.32% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.46% 89.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.58% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 89.58% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.20% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.90% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.46% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.03% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.03% 86.33%

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.
There are no matching plants.

Cross-Links

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PubChem 11460721
LOTUS LTS0124085
wikiData Q105374816