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Epoxyphomalin D

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 c520bc16-c7d9-4b17-b57d-4d44d02ce820
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name (1S,2S,3S,5R,6R)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H34O4/c1-12-7-8-15-20(3,4)9-6-10-21(15,5)14(12)11-22-18(25)16(23)13(2)17(24)19(22)26-22/h7,14-19,23-25H,2,6,8-11H2,1,3-5H3/t14-,15-,16-,17+,18-,19+,21+,22-/m0/s1
InChI Key LVMIFHFLFLKUHJ-NGJQIILRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H34O4
Molecular Weight 362.50 g/mol
Exact Mass 362.24570956 g/mol
Topological Polar Surface Area (TPSA) 73.20 Ų
XlogP 2.40

Synonyms

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RefChem:921063
(1S,2S,3S,5R,6R)-1-(((1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl)-4-methylidene-7-oxabicyclo(4.1.0)heptane-2,3,5-triol
Epoxypholamin D
Epoxypholamin D, (rel)-
CHEMBL1652013
CHEBI:70284
Q27138624

2D Structure

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2D Structure of Epoxyphomalin D

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 95.59% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.22% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 88.83% 94.73%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.38% 96.61%
CHEMBL1937 Q92769 Histone deacetylase 2 87.94% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.24% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.70% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.45% 94.45%
CHEMBL2581 P07339 Cathepsin D 82.94% 98.95%
CHEMBL1977 P11473 Vitamin D receptor 82.80% 99.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.47% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 82.03% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.42% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.32% 93.99%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.08% 86.00%

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 50993856
LOTUS LTS0200209
wikiData Q27138624