1-Hydroxy-2-methylanthraquinone

Details

• Internal ID: a6fa53cb-8c4f-44ae-96b8-e9a7d3d5e4ce
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 1-hydroxy-2-methylanthracene-9,10-dione
• SMILES (Canonical): CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O
• SMILES (Isomeric): CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O
• InChI: InChI=1S/C15H10O3/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7,16H,1H3
• InChI Key: CZODYZFOLUNSFR-UHFFFAOYSA-N
• Popularity: 29 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₀O₃
• Molecular Weight: 238.24 g/mol
• Exact Mass: 238.062994177 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 3.90

Synonyms

• 6268-09-3
• 1-hydroxy-2-methylanthracene-9,10-dione
• 1-hydroxy-2-methyl-9,10-anthraquinone
• Anthraquinone, 1-hydroxy-2-methyl-
• CHEMBL42302
• CCRIS 6433
• CHEBI:69534
• 1-Hydroxy-2-methyl-anthraquinone
• NSC37131
• 9, 1-hydroxy-2-methyl-
• SCHEMBL1426900
• 1-hydroxy-2-methyl-9,10-dihydroanthracene-9,10-dione
• DTXSID80211733
• CZODYZFOLUNSFR-UHFFFAOYSA-N
• HY-N1625
• BDBM50005901
• NSC 37131
• NSC-37131
• AKOS022660290
• 1-hydroxy-2-methyl-anthracene-9,10-dione
• 1-Hydroxy-2-methylanthra-9,10-quinone #
• LS-188373
• 9,10-Anthracenedione, 1-hydroxy-2-methyl-
• CS-0017286
• FT-0775767
• E88872
• Q27137873

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
CHEMBL248	P08246	Leukocyte elastase	11000 nM	IC50	PMID: 1578486

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.81%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.41%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	94.39%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.10%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.50%	94.73%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	88.45%	96.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.32%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.28%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.20%	93.65%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.81%	96.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	80.98%	85.94%
CHEMBL260	Q16539	MAP kinase p38 alpha	80.37%	97.78%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.17%	95.64%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.00%	90.93%

Plants that contains it

• Catalpa ovata
• Cinchona calisaya
• Galium spurium
• Galium verum
• Gynochthodes officinalis
• Gynochthodes parvifolia
• Gynochthodes umbellata
• Morinda citrifolia
• Morinda lucida
• Ophiorrhiza pumila
• Plocama pendula
• Prismatomeris tetrandra
• Rubia alata
• Rubia argyi
• Rubia cordifolia
• Rubia oncotricha
• Rubia tinctorum
• Rubia wallichiana
• Rubia yunnanensis
• Scleromitrion diffusum
• Streptocarpus dunnii

Cross-Links

• PubChem: 160817
• NPASS: NPC142956
• ChEMBL: CHEMBL42302
• LOTUS: LTS0012871
• wikiData: Q27137873