Sparassol

Details

• Internal ID: 43920c52-2ada-4965-88fb-dc9164c6e1c8
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives
• IUPAC Name: methyl 2-hydroxy-4-methoxy-6-methylbenzoate
• SMILES (Canonical): CC1=CC(=CC(=C1C(=O)OC)O)OC
• SMILES (Isomeric): CC1=CC(=CC(=C1C(=O)OC)O)OC
• InChI: InChI=1S/C10H12O4/c1-6-4-7(13-2)5-8(11)9(6)10(12)14-3/h4-5,11H,1-3H3
• InChI Key: PFVPJOAAHSOENR-UHFFFAOYSA-N
• Popularity: 29 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₄
• Molecular Weight: 196.20 g/mol
• Exact Mass: 196.07355886 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.30

Synonyms

• Methyl everninate
• 520-43-4
• Sparassol [MI]
• Methyl 2-hydroxy-4-methoxy-6-methylbenzoate
• Everninate methyl
• UNII-49LGW9K0EH
• Methyl 4-methoxy-6-methylsalicylate
• 49LGW9K0EH
• Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, methyl ester
• 2-Hydroxy-4-methoxy-6-methylbenzoic acid methyl ester
• Spectrum2_000404
• Spectrum3_000264
• Spectrum4_000951
• Spectrum5_001794
• METHYL EVERNINIC ACID
• BSPBio_001708
• KBioGR_001562
• SPECTRUM210924
• SCHEMBL950536
• SPBio_000328
• CHEMBL1595401
• CHEBI:92544
• KBio3_001208
• DTXSID901028412
• CCG-38673
• methyl 4-methoxy-6-methyl-salicylate
• AKOS000278016
• HY-W573700
• SDCCGMLS-0066908.P001
• NCGC00095818-01
• NCGC00095818-02
• PD119036
• 4-methoxy-2,6-cresotic acid methyl ester
• CS-0612495
• Methyl 2-hydroxy-4-methoxy-6-methylbenzoate #
• A934048
• SR-05000002435
• SR-05000002435-1
• BRD-K31477169-001-01-3
• Q15427855
• 2-Hydroxy-4-methoxy-6-methyl-benzoic acid methyl ester

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+]	35481.3 nM	Potency	via CMAUP
CHEMBL340	P08684	Cytochrome P450 3A4	39810.7 nM; 39810.7 nM	Potency; Potency	via CMAUP; via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.74%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.33%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.85%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.21%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.17%	91.07%
CHEMBL4208	P20618	Proteasome component C5	85.66%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.22%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	84.83%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.85%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.80%	95.56%
CHEMBL2535	P11166	Glucose transporter	83.32%	98.75%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.17%	93.65%

Plants that contains it

• Blasia pusilla
• Glycine max
• Phaseolus vulgaris
• Plagiochila killarniensis

Cross-Links

• PubChem: 596344
• NPASS: NPC180905
• ChEMBL: CHEMBL1595401
• LOTUS: LTS0091454
• wikiData: Q15427855