1,4-Dihydroanthraquinone

Details

• Internal ID: 0414794a-2fe3-4eee-947b-a9734884fd58
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 1,4-dihydroanthracene-9,10-dione
• SMILES (Canonical): C1C=CCC2=C1C(=O)C3=CC=CC=C3C2=O
• SMILES (Isomeric): C1C=CCC2=C1C(=O)C3=CC=CC=C3C2=O
• InChI: InChI=1S/C14H10O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-6H,7-8H2
• InChI Key: ZVALGBPJYGUWIS-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₀O₂
• Molecular Weight: 210.23 g/mol
• Exact Mass: 210.068079557 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.60

Synonyms

• 885-19-8
• 1,4-dihydroanthracene-9,10-dione
• Anthracene-9,10(1H,4H)-dione
• EINECS 212-942-1
• SCHEMBL787044
• DTXSID90237080
• 1,4-dihydro-9,10-anthraquinone
• 1,4-dihydro-9,10-anthracenedione
• AKOS024336962

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	95.59%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.65%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.74%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.68%	91.11%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	85.10%	96.67%

Plants that contains it

• Rubia yunnanensis

Cross-Links

• PubChem: 150862
• LOTUS: LTS0063632
• wikiData: Q83119164