1,2,4-Trihydroxy-3-(4-methylpent-3-en-1-yl)anthracene-9,10-dione

Details

• Internal ID: 8d8fc663-96a2-4ab2-8993-019ffdc1e02f
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: 1,2,4-trihydroxy-3-(4-methylpent-3-enyl)anthracene-9,10-dione
• SMILES (Canonical): CC(=CCCC1=C(C2=C(C(=C1O)O)C(=O)C3=CC=CC=C3C2=O)O)C
• SMILES (Isomeric): CC(=CCCC1=C(C2=C(C(=C1O)O)C(=O)C3=CC=CC=C3C2=O)O)C
• InChI: InChI=1S/C20H18O5/c1-10(2)6-5-9-13-18(23)14-15(20(25)19(13)24)17(22)12-8-4-3-7-11(12)16(14)21/h3-4,6-8,23-25H,5,9H2,1-2H3
• InChI Key: RPCORGWURISLFX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₅
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.11542367 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 5.10

Synonyms

• 1,2,4-Trihydroxy-3-(4-methylpent-3-en-1-yl)anthracene-9,10-dione
• DTXSID40854564
• 1,2,4-trihydroxy-3-(4-methylpent-3-enyl)anthraquinone

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	98.88%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.86%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.05%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.13%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.76%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	86.75%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.30%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.83%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.55%	89.34%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.26%	96.67%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.27%	82.69%

Plants that contains it

• Sesamum indicum

Cross-Links

• PubChem: 71446056
• LOTUS: LTS0076305
• wikiData: Q82849244