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Vaccinol E

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 794372c2-d458-467c-969c-cb3b9a235303
Taxonomy Organoheterocyclic compounds > Benzoxepines
IUPAC Name (3R,5S)-5,9-dihydroxy-3-[(1R)-1-hydroxyethyl]-6-(3-methylbut-2-enyl)-4,5-dihydro-3H-2-benzoxepin-1-one
SMILES (Canonical) CC(C1CC(C2=C(C=CC(=C2C(=O)O1)O)CC=C(C)C)O)O
SMILES (Isomeric) C[C@H]([C@H]1C[C@@H](C2=C(C=CC(=C2C(=O)O1)O)CC=C(C)C)O)O
InChI InChI=1S/C17H22O5/c1-9(2)4-5-11-6-7-12(19)16-15(11)13(20)8-14(10(3)18)22-17(16)21/h4,6-7,10,13-14,18-20H,5,8H2,1-3H3/t10-,13+,14-/m1/s1
InChI Key CEGDGMVESFOELX-DDTOSNHZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C17H22O5
Molecular Weight 306.40 g/mol
Exact Mass 306.14672380 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 3.00

Synonyms

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(3R,5S)-5,9-dihydroxy-3-[(1R)-1-hydroxyethyl]-6-(3-methylbut-2-enyl)-4,5-dihydro-3H-2-benzoxepin-1-one
(3R,5S)-5,9-dihydroxy-3-((1R)-1-hydroxyethyl)-6-(3-methylbut-2-enyl)-4,5-dihydro-3H-2-benzoxepin-1-one
(3R,6S)-6,10-dihydroxy-3-((1R)-1-hydroxyethyl)-7-(3-methylbut-2-enyl)-3,4,5,6-tetrahydro-2-benzoxocin-1-one
(3R,6S)-6,10-dihydroxy-3-[(1R)-1-hydroxyethyl]-7-(3-methylbut-2-enyl)-3,4,5,6-tetrahydro-2-benzoxocin-1-one
RefChem:193467
CHEBI:208194

2D Structure

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2D Structure of Vaccinol E

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 98.92% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.81% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 93.36% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.45% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 91.41% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.20% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.72% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.78% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.32% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.88% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.79% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.70% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.12% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.92% 86.33%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.85% 83.10%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 101890376
LOTUS LTS0083469
wikiData Q104955640