Cearoin

Details

• Internal ID: 69216381-3799-4ce8-a7d4-e8c4142350b9
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: (2,5-dihydroxy-4-methoxyphenyl)-phenylmethanone
• SMILES (Canonical): COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)O
• SMILES (Isomeric): COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)O
• InChI: InChI=1S/C14H12O4/c1-18-13-8-11(15)10(7-12(13)16)14(17)9-5-3-2-4-6-9/h2-8,15-16H,1H3
• InChI Key: NFJVELXCUBWAFL-UHFFFAOYSA-N
• Popularity: 15 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂O₄
• Molecular Weight: 244.24 g/mol
• Exact Mass: 244.07355886 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.10

Synonyms

• 52811-37-7
• (2,5-dihydroxy-4-methoxyphenyl)-phenylmethanone
• SPBio_002047
• Spectrum_000592
• SpecPlus_000118
• Spectrum2_001954
• Spectrum3_001305
• Spectrum4_001597
• Spectrum5_000314
• BSPBio_002969
• KBioGR_002214
• KBioSS_001072
• SPECTRUM290030
• DivK1c_006214
• SCHEMBL4928735
• CHEMBL1613209
• KBio1_001158
• KBio2_001072
• KBio2_003640
• KBio2_006208
• KBio3_002189
• DTXSID20398097
• CHEBI:109547
• HY-N8418
• 2,5-dihydroxy-4-methoxybenzophenone
• CCG-39472
• AKOS040761474
• SDCCGMLS-0066944.P001
• NCGC00095562-01
• NCGC00095562-02
• MS-23452
• CS-0144129
• (2,5-dihydroxy-4-methoxyphenyl)(phenyl)methanone
• BRD-K20420220-001-03-9
• Q27188692

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
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	4466.8 nM	Potency	via CMAUP
CHEMBL1293236	P46063	ATP-dependent DNA helicase Q1	22387.2 nM	Potency	via CMAUP
CHEMBL340	P08684	Cytochrome P450 3A4	794.3 nM; 794.3 nM	Potency; Potency	via CMAUP; via CMAUP
CHEMBL4159	Q99714	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	12589.3 nM	Potency	via CMAUP
CHEMBL1293226	B2RXH2	Lysine-specific demethylase 4D-like	4466.8 nM	Potency	via CMAUP
CHEMBL1293224	P10636	Microtubule-associated protein tau	12589.3 nM; 14125.4 nM	Potency; Potency	via CMAUP; via CMAUP
CHEMBL1293235	P02545	Prelamin-A/C	22387.2 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2535	P11166	Glucose transporter	95.34%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.83%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.37%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.80%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.50%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.11%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	89.33%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.22%	99.17%
CHEMBL2581	P07339	Cathepsin D	86.39%	98.95%
CHEMBL3194	P02766	Transthyretin	81.27%	90.71%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.17%	91.07%
CHEMBL4208	P20618	Proteasome component C5	80.69%	90.00%

Plants that contains it

• Dalbergia cearensis
• Dalbergia cochinchinensis
• Dalbergia melanoxylon
• Dalbergia miscolobium
• Dalbergia odorifera
• Dalbergia parviflora
• Dalbergia sissoo
• Myrtus communis
• Pterocarpus santalinus

Cross-Links

• PubChem: 3938139
• NPASS: NPC183655
• ChEMBL: CHEMBL1613209
• LOTUS: LTS0099580
• wikiData: Q27188692