2-(4-Methyl-1,3-pentadienyl)-9,10-anthracenedione, 9CI

Details

• Internal ID: a7d7506b-c4f4-491e-939f-1e2fc7d430be
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 2-[(1Z)-4-methylpenta-1,3-dienyl]anthracene-9,10-dione
• SMILES (Canonical): CC(=CC=CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C
• SMILES (Isomeric): CC(=C/C=C\C1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C
• InChI: InChI=1S/C20H16O2/c1-13(2)6-5-7-14-10-11-17-18(12-14)20(22)16-9-4-3-8-15(16)19(17)21/h3-12H,1-2H3/b7-5-
• InChI Key: BIHNBOKNHXYFQJ-ALCCZGGFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆O₂
• Molecular Weight: 288.30 g/mol
• Exact Mass: 288.115029749 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 5.80

Synonyms

• 2-(4-Methyl-1,3-pentadienyl)-9,10-anthracenedione, 9CI

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	98.52%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.29%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	96.23%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.03%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.72%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.82%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.09%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	87.26%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.58%	95.50%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.31%	96.67%

Plants that contains it

• Sesamum indicum

Cross-Links

• PubChem: 102387796
• LOTUS: LTS0092110
• wikiData: Q104936484