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Schisandronol

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 825d5cf3-8c45-438f-a963-053db24cc93e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (4aS,5R,8aS)-3-(hydroxymethyl)-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H22O2/c1-9(2)12-5-4-10(3)13-7-15(17)11(8-16)6-14(12)13/h6,9,12-14,16H,3-5,7-8H2,1-2H3/t12-,13-,14-/m1/s1
InChI Key GFIMKBMHXOTRJW-MGPQQGTHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C15H22O2
Molecular Weight 234.33 g/mol
Exact Mass 234.161979940 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 2.70

Synonyms

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Schizandronol
V4R87GL9AP
(4aS,5R,8aS)-3-(Hydroxymethyl)-5-isopropyl-8-methylene-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
(4aS)-4abeta,5,6,7,8,8aalpha-Hexahydro-3-hydroxymethyl-5beta-isopropyl-8-methylenenaphthalen-2(1H)-one
61206-02-8
2(1H)-Naphthalenone, 4a,5,6,7,8,8a-hexahydro-3-(hydroxymethyl)-8-methylene-5-(1-methylethyl)-, (4as-(4aalpha,5alpha,8abeta))-
(4AS)-4A.BETA.,5,6,7,8,8A.ALPHA.-HEXAHYDRO-3-HYDROXYMETHYL-5.BETA.-ISOPROPYL-8-METHYLENENAPHTHALEN-2(1H)-ONE
2(1H)-NAPHTHALENONE, 4A,5,6,7,8,8A-HEXAHYDRO-3-(HYDROXYMETHYL)-8-METHYLENE-5-(1-METHYLETHYL)-, (4AS-(4A.ALPHA.,5.ALPHA.,8A.BETA.))-
RefChem:181826
(4aS,5R,8aS)-3-(hydroxymethyl)-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Schisandronol

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
CHEMBL2581 P07339 Cathepsin D 95.91% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.23% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.70% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.50% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.51% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.97% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.56% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.38% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.21% 90.08%
CHEMBL2996 Q05655 Protein kinase C delta 82.04% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.85% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 81.08% 95.93%

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 102115560
LOTUS LTS0185745
wikiData Q105200402