1-Hydroxy-2-(4-methylpent-3-enyl)anthracene-9,10-dione

Details

• Internal ID: fdc44918-f1c4-4dad-a1db-fb79d279a37e
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 1-hydroxy-2-(4-methylpent-3-enyl)anthracene-9,10-dione
• SMILES (Canonical): CC(=CCCC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O)C
• SMILES (Isomeric): CC(=CCCC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O)C
• InChI: InChI=1S/C20H18O3/c1-12(2)6-5-7-13-10-11-16-17(18(13)21)20(23)15-9-4-3-8-14(15)19(16)22/h3-4,6,8-11,21H,5,7H2,1-2H3
• InChI Key: JUALUQSCKLUXDY-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₃
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.125594432 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 5.30

Synonyms

There are no found synonyms.

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	99.40%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.04%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.75%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.50%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	91.55%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.08%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.17%	89.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.09%	96.67%
CHEMBL226	P30542	Adenosine A1 receptor	85.01%	95.93%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.26%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.31%	99.23%

Plants that contains it

• Sesamum indicum

Cross-Links

• PubChem: 21576544
• LOTUS: LTS0238783
• wikiData: Q105135117