Evernic acid

Details

• Internal ID: 12ab6314-23f8-42e8-86b9-1e9e81a34c96
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoic acid
• SMILES (Canonical): CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)OC
• SMILES (Isomeric): CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)OC
• InChI: InChI=1S/C17H16O7/c1-8-5-11(7-12(18)14(8)16(20)21)24-17(22)15-9(2)4-10(23-3)6-13(15)19/h4-7,18-19H,1-3H3,(H,20,21)
• InChI Key: GODLCSLPZIBRMG-UHFFFAOYSA-N
• Popularity: 40 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₇
• Molecular Weight: 332.30 g/mol
• Exact Mass: 332.08960285 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 2.64
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• 537-09-7
• 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoic acid
• DTXSID20201956
• 2EQ5W5403J
• NSC-81164
• Benzoic acid, 2-hydroxy-4-((2-hydroxy-4-methoxy-6-methylbenzoyl)oxy)-6-methyl-
• 4-((4-Methoxy-6-methylsalicyloyl)oxy)-6-methylsalicylic acid
• 2,6-CRESOTIC ACID, 4-METHOXY-, 4-ESTER with 6-METHYL-beta-RESORCYLATE
• 2,6-Cresotic acid, 4-methoxy-, 4-ester with 6-methyl-beta-resorcylic acid
• Benzoic acid, 2-hydroxy-4-[(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy]-6-methyl-
• RefChem:139669
• DTXCID50124447
• 208-658-2
• MFCD00045824
• 2-Hydroxy-4-((2-hydroxy-4-methoxy-6-methylbenzoyl)oxy)-6-methylbenzoic acid
• 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoic acid
• 2-Hydroxy-4-[2-hydroxy-4-methoxy-6-methylbenzoyloxy]-6-methylbenzoic acid
• 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methyl-benzoyl)oxy-6-methyl-benzoic acid
• 2-Hydroxy-4-[(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy]-6-methylbenzoic acid
• NSC 81164
• Evernic acid, pruiss
• EINECS 208-658-2
• BRN 2227186
• Evernsaure
• UNII-2EQ5W5403J
• GODLCSLPZIBRMG-UHFFFAOYSA-N
• SpecPlus_000646
• Oprea1_749224
• 3-10-00-01488 (Beilstein Handbook Reference)
• MLS001049100
• DivK1c_006742
• REGID_for_CID_10829
• orb1705011
• SCHEMBL2552354
• CHEMBL1484978
• KBio1_001686
• CHEBI:111284
• HMS2267A10
• NSC81164
• BDBM50491952
• AKOS015969692
• CCG-231001
• EBC-618366
• FE65686
• NCGC00246189-01
• SMR000386932
• WLN: QR CQ E1 DVOVR BQ F1 DO1
• HY-121362
• CS-0081796
• NS00018299
• T21613
• AB00053221-08
• Q27190901
• 2, 4-methoxy-, 4-ester with 6-methyl-.beta.-resorcylate
• 2,6-Cresotic acid, 4-methoxy-, 4-ester with 6-methyl-.beta.-resorcylate
• 2,6-CRESOTIC ACID, 4-METHOXY-, 4-ESTER WITH 6-METHYL-.BETA.-RESORCYLIC ACID

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9450	94.50%
Caco-2	+	0.7578	75.78%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8663	86.63%
OATP2B1 inhibitior	-	0.5718	57.18%
OATP1B1 inhibitior	+	0.9543	95.43%
OATP1B3 inhibitior	-	0.5698	56.98%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8282	82.82%
P-glycoprotein inhibitior	-	0.7504	75.04%
P-glycoprotein substrate	-	0.9627	96.27%
CYP3A4 substrate	-	0.6024	60.24%
CYP2C9 substrate	-	0.6089	60.89%
CYP2D6 substrate	-	0.8933	89.33%
CYP3A4 inhibition	-	0.8310	83.10%
CYP2C9 inhibition	-	0.7343	73.43%
CYP2C19 inhibition	-	0.8817	88.17%
CYP2D6 inhibition	-	0.8907	89.07%
CYP1A2 inhibition	-	0.6138	61.38%
CYP2C8 inhibition	-	0.7083	70.83%
CYP inhibitory promiscuity	-	0.6980	69.80%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7156	71.56%
Carcinogenicity (trinary)	Non-required	0.7193	71.93%
Eye corrosion	-	0.9856	98.56%
Eye irritation	+	0.6562	65.62%
Skin irritation	-	0.8241	82.41%
Skin corrosion	-	0.9491	94.91%
Ames mutagenesis	-	0.7454	74.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4374	43.74%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	-	0.5215	52.15%
skin sensitisation	-	0.9583	95.83%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	+	0.6059	60.59%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.5524	55.24%
Acute Oral Toxicity (c)	II	0.6323	63.23%
Estrogen receptor binding	+	0.8471	84.71%
Androgen receptor binding	+	0.6284	62.84%
Thyroid receptor binding	-	0.5207	52.07%
Glucocorticoid receptor binding	+	0.5444	54.44%
Aromatase binding	+	0.6465	64.65%
PPAR gamma	+	0.6150	61.50%
Honey bee toxicity	-	0.8703	87.03%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9878	98.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.73%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.24%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.04%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.24%	91.11%
CHEMBL4208	P20618	Proteasome component C5	89.06%	90.00%
CHEMBL3194	P02766	Transthyretin	87.74%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.40%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.57%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.42%	91.07%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.37%	95.50%

Plants that contains it

• Quercus pyrenaica

Cross-Links

• PubChem: 10829
• LOTUS: LTS0237175
• wikiData: Q27190901