2,3-Dihydroxy-6-(5-hydroxy-4-methylpent-3-enyl)anthracene-9,10-dione

Details

• Internal ID: 58dc1815-366d-4b44-a1b1-a2b183d270d5
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: 2,3-dihydroxy-6-(5-hydroxy-4-methylpent-3-enyl)anthracene-9,10-dione
• SMILES (Canonical): CC(=CCCC1=CC2=C(C=C1)C(=O)C3=CC(=C(C=C3C2=O)O)O)CO
• SMILES (Isomeric): CC(=CCCC1=CC2=C(C=C1)C(=O)C3=CC(=C(C=C3C2=O)O)O)CO
• InChI: InChI=1S/C20H18O5/c1-11(10-21)3-2-4-12-5-6-13-14(7-12)20(25)16-9-18(23)17(22)8-15(16)19(13)24/h3,5-9,21-23H,2,4,10H2,1H3
• InChI Key: HUQNGKAAZKBQQR-UHFFFAOYSA-N
• Popularity: 0 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: 3.10

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	99.41%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	96.75%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.52%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.86%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.82%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.03%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.69%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.94%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.74%	86.33%
CHEMBL2535	P11166	Glucose transporter	81.19%	98.75%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.58%	96.37%

Plants that contains it

• Sesamum indicum

Cross-Links

• PubChem: 162934182
• LOTUS: LTS0149199
• wikiData: Q105033980