Chrysoobtusin

Details

• Internal ID: 9edb9dd4-cc19-4af2-b167-d960952bab2e
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: 2-hydroxy-1,6,7,8-tetramethoxy-3-methylanthracene-9,10-dione
• SMILES (Canonical): CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)OC)OC)OC
• SMILES (Isomeric): CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)OC)OC)OC
• InChI: InChI=1S/C19H18O7/c1-8-6-9-12(18(25-4)14(8)20)16(22)13-10(15(9)21)7-11(23-2)17(24-3)19(13)26-5/h6-7,20H,1-5H3
• InChI Key: ZMDXTRSTKHTSCE-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₇
• Molecular Weight: 358.30 g/mol
• Exact Mass: 358.10525291 g/mol
• Topological Polar Surface Area (TPSA): 91.30 Ų
• XlogP: 2.80

Synonyms

• 70588-06-6
• 2-hydroxy-1,6,7,8-tetramethoxy-3-methylanthracene-9,10-dione
• Chryso-obtusin
• CHEBI:81263
• 9,10-Anthracenedione, 2-hydroxy-1,6,7,8-tetramethoxy-3-methyl-
• 2-hydroxy-1,6,7,8-tetramethoxy-3-methylanthraquinone
• CHEMBL461085
• SCHEMBL16226057
• DTXSID30220870
• VCA58806
• BDBM50133044
• AKOS016010638
• AS-83240
• HY-133860
• CS-0134407
• C17669
• A866591
• Q27155204
• 2-HYDROXY-1,6,7,8-TETRAMETHOXY-3-METHYL-9,10-DIHYDROANTHRACENE-9,10-DIONE

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2409	P34913	Epoxide hydratase	26300 nM	IC50	PMID: 26483136

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.18%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.59%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.74%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.46%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.72%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.55%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.31%	96.00%
CHEMBL2535	P11166	Glucose transporter	85.00%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.73%	99.23%
CHEMBL4208	P20618	Proteasome component C5	82.03%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.07%	99.15%
CHEMBL2056	P21728	Dopamine D1 receptor	80.09%	91.00%

Plants that contains it

• Senna obtusifolia
• Senna tora

Cross-Links

• PubChem: 155381
• NPASS: NPC199463
• ChEMBL: CHEMBL461085
• LOTUS: LTS0197369
• wikiData: Q27155204