Shanorellin

Details

• Internal ID: 0f783bb2-80a5-40dc-ac90-e88d29e97bf4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > O-benzoquinones
• IUPAC Name: 5-hydroxy-3-(hydroxymethyl)-4,6-dimethylcyclohexa-3,5-diene-1,2-dione
• SMILES (Canonical): CC1=C(C(=O)C(=O)C(=C1O)C)CO
• SMILES (Isomeric): CC1=C(C(=O)C(=O)C(=C1O)C)CO
• InChI: InChI=1S/C9H10O4/c1-4-6(3-10)9(13)8(12)5(2)7(4)11/h10-11H,3H2,1-2H3
• InChI Key: NIZXGIRUXUPPCW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O₄
• Molecular Weight: 182.17 g/mol
• Exact Mass: 182.05790880 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: -0.30

Synonyms

• 22631-97-6
• 5-hydroxy-3-(hydroxymethyl)-4,6-dimethylcyclohexa-3,5-diene-1,2-dione
• 2,6-Dimethyl-3-hydroxymethyl-5-hydroxy-1,4-benzoquinone
• 2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-
• 4-hydroxy-6-(hydroxymethyl)-3,5-dimethylcyclohexa-3,5-diene-1,2-dione
• 2-hydroxy-6-hydroxymethyl-3,5-dimethyl-1,4-benzoquinone
• DTXSID40945289
• CHEBI:156385
• ISBZQQHZWPNKOK-UHFFFAOYSA-N
• p-Benzoquinone, 2-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-
• 2-hydroxy-6-hydroxymethyl-3,5-dimethyl-2,5-cyclohexadiene-1,4-dione
• 2-hydroxy-6-(hydroxymethyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
• 2-Hydroxy-6-(hydroxymethyl)-3,5-dimethylbenzo-1,4-quinone #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.02%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.67%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 89778
• LOTUS: LTS0025660
• wikiData: Q82922596