2-Methylanthraquinone

Details

• Internal ID: fd352a60-9320-4e91-a8ab-e1e29f31c0b4
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 2-methylanthracene-9,10-dione
• SMILES (Canonical): CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O
• SMILES (Isomeric): CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O
• InChI: InChI=1S/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3
• InChI Key: NJWGQARXZDRHCD-UHFFFAOYSA-N
• Popularity: 196 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₀O₂
• Molecular Weight: 222.24 g/mol
• Exact Mass: 222.068079557 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.90

Synonyms

• 84-54-8
• Tectoquinone
• 2-methylanthracene-9,10-dione
• 2-Methyl anthraquinone
• Techtoquinone
• Tectochinon
• 2-Methyl-9,10-anthraquinone
• 9,10-Anthracenedione, 2-methyl-
• 2-Methylanthra-9,10-quinone
• beta-Methylanthraquinone
• Anthraquinone, 2-methyl-
• 2-methyl-9,10-anthracenedione
• NSC 607
• .beta.-Methylanthraquinone
• CCRIS 5484
• EINECS 201-539-6
• UNII-Q9P233HWAJ
• Q9P233HWAJ
• CHEMBL21745
• AI3-15182
• CHEBI:9427
• DTXSID5041439
• NSC-607
• 2-methylanthraquinon
• MFCD00001235
• 2-Methyl-Anthraquinone
• 9, 2-methyl-
• 2-MAQ
• SCHEMBL36822
• NSC607
• METHYLANTHRAQUINONE, 2-
• DTXCID3021439
• 2-methyl-anthracene-9,10-dione
• 2-Methyl anthraquinone;Tectoquinone
• 2-METHYLANTHRAQUINONE [MI]
• BCP33087
• HY-N1739
• Tox21_302044
• BDBM50005894
• STL380671
• AKOS000400281
• AM62660
• CAS-84-54-8
• NCGC00255621-01
• LS-171000
• CS-0017415
• EU-0067001
• FT-0613005
• M0156
• D85134
• 2-Methylanthraquinone, technical, >=95% (HPLC)
• A840843
• AE-641/00352041
• Ethyl 2-cyano-2-(4-fluoro-2-nitrophenyl)acetate
• W-104113
• Q22984229
• InChI=1/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H

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	39000 nM	IC50	PMID: 1578486

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.26%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.21%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	93.37%	91.49%
CHEMBL2039	P27338	Monoamine oxidase B	92.58%	92.51%
CHEMBL3401	O75469	Pregnane X receptor	88.17%	94.73%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	87.24%	96.67%
CHEMBL1907	P15144	Aminopeptidase N	85.42%	93.31%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.84%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.53%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.29%	93.65%

Plants that contains it

• Aeonium cuneatum
• Barleria alluaudii
• Camellia sinensis
• Clausena heptaphylla
• Diospyros maritima
• Diospyros sylvatica
• Dolichopentas longiflora
• Gynochthodes officinalis
• Gynochthodes umbellata
• Handroanthus impetiginosus
• Iris tectorum
• Jatropha curcas
• Lippia origanoides
• Lithospermum canescens
• Lygodium flexuosum
• Morinda lucida
• Newbouldia laevis
• Ophiorrhiza pumila
• Plocama pendula
• Prismatomeris tetrandra subsp. tetrandra
• Psychotria serpens
• Rhinacanthus nasutus
• Rhinacanthus nasutus
• Rubia cordifolia
• Rubia oncotricha
• Rubia tinctorum
• Rubia yunnanensis
• Sinningia aggregata
• Tecomella undulata
• Tectona grandis
• Tetradium ruticarpum
• Xanthium strumarium

Cross-Links

• PubChem: 6773
• NPASS: NPC289883
• ChEMBL: CHEMBL21745
• LOTUS: LTS0193690
• wikiData: Q22984229