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Dysidphenol 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 2c1652dd-d8f0-4a30-8ad5-80795d8e345d
Taxonomy Organoheterocyclic compounds > Benzofurans
IUPAC Name methyl (4aS,7R,8R,8aS)-7'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H32O4/c1-14-7-8-18-21(2,3)9-6-10-22(18,4)23(14)13-16-11-15(20(25)26-5)12-17(24)19(16)27-23/h11-12,14,18,24H,6-10,13H2,1-5H3/t14-,18+,22+,23-/m1/s1
InChI Key DEEMHJXPOBTJEP-WLMSZQSKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C23H32O4
Molecular Weight 372.50 g/mol
Exact Mass 372.23005950 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 6.10

Synonyms

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Methyl (2R,2'r,4'as,8'as)-7-hydroxy-2',5',5',8'a-tetramethyl-3',4',4'a,5',6',7',8',8'a-octahydro-2'H,3H-spiro(1-benzofuran-2,1'-naphthalene)-5-carboxylic acid
Methyl (2R,2'r,4'as,8'as)-7-hydroxy-2',5',5',8'a-tetramethyl-3',4',4'a,5',6',7',8',8'a-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-5-carboxylic acid
methyl (4aS,7R,8R,8aS)-7'-hydroxy-4,4,7,8a-tetramethylspiro(2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran)-5'-carboxylate
methyl (4aS,7R,8R,8aS)-7'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate
RefChem:136080
CHEBI:214783
methyl (4aS,7R,8R,8aS)-7'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzouran]-5'-carboxylate

2D Structure

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2D Structure of Dysidphenol 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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.96% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 93.40% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.14% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.26% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.15% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.95% 86.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.86% 96.38%
CHEMBL2581 P07339 Cathepsin D 84.55% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.90% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 83.42% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.30% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.96% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.72% 99.17%
CHEMBL5028 O14672 ADAM10 80.73% 97.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.63% 95.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.15% 93.03%

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 132578682
LOTUS LTS0129238
wikiData Q77497364