Lunularic acid

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	dbfaee83-4ba9-4c09-8d51-dc7ed63f14a6
Taxonomy	Phenylpropanoids and polyketides > Stilbenes
IUPAC Name	2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoic acid
SMILES (Canonical)	C1=CC(=C(C(=C1)O)C(=O)O)CCC2=CC=C(C=C2)O
SMILES (Isomeric)	C1=CC(=C(C(=C1)O)C(=O)O)CCC2=CC=C(C=C2)O
InChI	InChI=1S/C15H14O4/c16-12-8-5-10(6-9-12)4-7-11-2-1-3-13(17)14(11)15(18)19/h1-3,5-6,8-9,16-17H,4,7H2,(H,18,19)
InChI Key	GFSQDOUEUWXRSL-UHFFFAOYSA-N
Popularity	30 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₁₄O₄
Molecular Weight	258.27 g/mol
Exact Mass	258.08920892 g/mol
Topological Polar Surface Area (TPSA)	77.80 Å²
XlogP	3.50
Atomic LogP (AlogP)	2.58
H-Bond Acceptor	3
H-Bond Donor	3
Rotatable Bonds	4

Synonyms

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23255-59-6

2-Hydroxy-6-(4-hydroxyphenethyl)benzoic acid

Benzoic acid, 2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-

2-Hydroxy-6-(2-(4-hydroxyphenyl)ethyl)benzoic acid

6-(p-hydroxyphenethyl)salicylic acid

2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoic acid

UNII-9ZQ3FYV21C

9ZQ3FYV21C

Benzoic acid, 2-hydroxy-6-(2-(4-hydroxyphenyl)ethyl)-

CHEBI:6567

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8620	86.20%
Caco-2	+	0.5854	58.54%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8908	89.08%
OATP2B1 inhibitior	-	0.5754	57.54%
OATP1B1 inhibitior	+	0.9596	95.96%
OATP1B3 inhibitior	+	0.9215	92.15%
MATE1 inhibitior	-	0.5800	58.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5302	53.02%
P-glycoprotein inhibitior	-	0.9422	94.22%
P-glycoprotein substrate	-	0.7854	78.54%
CYP3A4 substrate	-	0.6213	62.13%
CYP2C9 substrate	-	0.6961	69.61%
CYP2D6 substrate	-	0.8796	87.96%
CYP3A4 inhibition	+	0.5301	53.01%
CYP2C9 inhibition	+	0.8639	86.39%
CYP2C19 inhibition	+	0.7349	73.49%
CYP2D6 inhibition	-	0.8999	89.99%
CYP1A2 inhibition	+	0.5088	50.88%
CYP2C8 inhibition	+	0.5866	58.66%
CYP inhibitory promiscuity	+	0.5458	54.58%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7934	79.34%
Carcinogenicity (trinary)	Non-required	0.7591	75.91%
Eye corrosion	-	0.9897	98.97%
Eye irritation	+	0.9557	95.57%
Skin irritation	+	0.5360	53.60%
Skin corrosion	-	0.9277	92.77%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8206	82.06%
Micronuclear	-	0.5241	52.41%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.6213	62.13%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.5815	58.15%
Acute Oral Toxicity (c)	III	0.7308	73.08%
Estrogen receptor binding	+	0.8892	88.92%
Androgen receptor binding	+	0.7708	77.08%
Thyroid receptor binding	-	0.4892	48.92%
Glucocorticoid receptor binding	+	0.6851	68.51%
Aromatase binding	+	0.8367	83.67%
PPAR gamma	+	0.8805	88.05%
Honey bee toxicity	-	0.9056	90.56%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.9756	97.56%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.42%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.35%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.04%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.84%	94.62%
CHEMBL1255126	O15151	Protein Mdm4	88.69%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.51%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.78%	95.50%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	86.85%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.20%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.08%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	83.81%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.77%	99.17%
CHEMBL3194	P02766	Transthyretin	83.54%	90.71%
CHEMBL2535	P11166	Glucose transporter	83.34%	98.75%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Hydrangea macrophylla

Marchantia polymorpha

Ricciocarpos natans