Sahandinone

Details

• Internal ID: e8b459ba-efc9-4c90-89dc-59fb3d54b3e5
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 6-methyl-5-(4-methylpent-3-enyl)-2-propan-2-ylnaphthalene-1,4-dione
• SMILES (Canonical): CC1=C(C2=C(C=C1)C(=O)C(=CC2=O)C(C)C)CCC=C(C)C
• SMILES (Isomeric): CC1=C(C2=C(C=C1)C(=O)C(=CC2=O)C(C)C)CCC=C(C)C
• InChI: InChI=1S/C20H24O2/c1-12(2)7-6-8-15-14(5)9-10-16-19(15)18(21)11-17(13(3)4)20(16)22/h7,9-11,13H,6,8H2,1-5H3
• InChI Key: HDPJWDKSOMAYFT-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₂
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.177630004 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 5.20

Synonyms

• CHEMBL1813351

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	99.17%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	94.12%	85.94%
CHEMBL3401	O75469	Pregnane X receptor	91.94%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.63%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.59%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.11%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.93%	89.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	87.98%	96.67%
CHEMBL1937	Q92769	Histone deacetylase 2	85.95%	94.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.48%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.41%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.51%	86.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.23%	96.90%

Plants that contains it

• Salvia sahendica

Cross-Links

• PubChem: 56666274
• LOTUS: LTS0119079
• wikiData: Q105026474