1-Hydroxy-2-methoxyanthraquinone

Details

• Internal ID: 1c8bd2a1-89c7-4d87-b72f-d2b9f1209eac
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 1-hydroxy-2-methoxyanthracene-9,10-dione
• SMILES (Canonical): COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O
• SMILES (Isomeric): COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O
• InChI: InChI=1S/C15H10O4/c1-19-11-7-6-10-12(15(11)18)14(17)9-5-3-2-4-8(9)13(10)16/h2-7,18H,1H3
• InChI Key: BYQWRZGQEZAOPQ-UHFFFAOYSA-N
• Popularity: 14 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₀O₄
• Molecular Weight: 254.24 g/mol
• Exact Mass: 254.05790880 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.00

Synonyms

• Alizarin 2-methyl ether
• 6003-11-8
• 1-hydroxy-2-methoxyanthracene-9,10-dione
• Anthraquinone, 1-hydroxy-2-methoxy-
• CCRIS 6434
• alizarin-2-methyl ether
• CHEBI:2575
• 1-Hydroxy-2-methoxyanthra-9,10-quinone
• Alizarin-2-methyl-ether
• MLS001049042
• CHEMBL451977
• SCHEMBL1426486
• DTXSID30208759
• BYQWRZGQEZAOPQ-UHFFFAOYSA-N
• STL564978
• AKOS030495513
• NCGC00246219-01
• SMR000387052
• 1-Hydroxy-2-methoxyanthra-9,10-quinone #
• LS-188367
• 1-hydroxy-2-methoxy-anthracene-9,10-dione
• 9,10-Anthracenedione, 1-hydroxy-2-methoxy-
• AE-848/01284025
• SR-01000262737
• SR-01000262737-1
• Q27105724
• 1-HYDROXY-2-METHOXY-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
CHEMBL1293224	P10636	Microtubule-associated protein tau	15848.9 nM	Potency	via CMAUP
CHEMBL1293277	O15118	Niemann-Pick C1 protein	3162.3 nM	Potency	via CMAUP
CHEMBL1293294	P51151	Ras-related protein Rab-9A	2238.7 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.92%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.16%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	94.14%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.94%	91.11%
CHEMBL2535	P11166	Glucose transporter	91.25%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	90.89%	90.20%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	88.61%	96.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.07%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.58%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.95%	86.33%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	84.74%	98.21%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.54%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.19%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.30%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.83%	94.00%

Plants that contains it

• Alangium platanifolium
• Cinchona calisaya
• Cinchona pubescens
• Croton penduliflorus
• Galium odoratum
• Galium sinaicum
• Galium verum
• Gynochthodes officinalis
• Gynochthodes umbellata
• Lychnophora salicifolia
• Morinda citrifolia
• Neolitsea konishii
• Populus tomentosa
• Rubia argyi
• Rubia cordifolia
• Rubia oncotricha
• Rubia tinctorum
• Rubia wallichiana
• Vepris louisii

Cross-Links

• PubChem: 80103
• NPASS: NPC73416
• ChEMBL: CHEMBL451977
• LOTUS: LTS0144223
• wikiData: Q27105724