Hydroxysesamone

Details

• Internal ID: ebdde2e1-6c26-4452-a6ea-1cbc69ae4069
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 4,5,8-trihydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione
• SMILES (Canonical): CC(=CCC1=C(C2=C(C=CC(=C2C(=O)C1=O)O)O)O)C
• SMILES (Isomeric): CC(=CCC1=C(C2=C(C=CC(=C2C(=O)C1=O)O)O)O)C
• InChI: InChI=1S/C15H14O5/c1-7(2)3-4-8-13(18)11-9(16)5-6-10(17)12(11)15(20)14(8)19/h3,5-6,16-18H,4H2,1-2H3
• InChI Key: UKISCNCIBMEEII-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₅
• Molecular Weight: 274.27 g/mol
• Exact Mass: 274.08412354 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 3.20

Synonyms

• CHEMBL5186130
• CHEBI:174608
• 2,5,8-Trihydroxy-3-(3-methyl-2-butenyl)-1,4-naphthalenedione
• 4,5,8-trihydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.88%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.96%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.08%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.95%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.35%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	83.06%	91.49%
CHEMBL4208	P20618	Proteasome component C5	80.05%	90.00%

Plants that contains it

• Cosmos sulphureus
• Sesamum indicum

Cross-Links

• PubChem: 135404715
• LOTUS: LTS0158685
• wikiData: Q105264831