Phenol A Acid

Details

• Internal ID: 3ae9decd-e747-40f0-b6de-0fb0cb9b5876
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 2,6-dihydroxy-4-[(2S,3R)-3-hydroxybutan-2-yl]-3-methylbenzoic acid
• InChI: InChI=1S/C12H16O5/c1-5(7(3)13)8-4-9(14)10(12(16)17)11(15)6(8)2/h4-5,7,13-15H,1-3H3,(H,16,17)/t5-,7-/m1/s1
• InChI Key: UHEOCPAMGZSLMB-IYSWYEEDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₅
• Molecular Weight: 240.25 g/mol
• Exact Mass: 240.09977361 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 1.59
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

• CHEMBL465874

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9623	96.23%
Caco-2	-	0.5333	53.33%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8673	86.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8871	88.71%
OATP1B3 inhibitior	+	0.9278	92.78%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9829	98.29%
P-glycoprotein inhibitior	-	0.9555	95.55%
P-glycoprotein substrate	-	0.9369	93.69%
CYP3A4 substrate	-	0.6592	65.92%
CYP2C9 substrate	-	0.6353	63.53%
CYP2D6 substrate	-	0.8862	88.62%
CYP3A4 inhibition	-	0.7092	70.92%
CYP2C9 inhibition	-	0.7890	78.90%
CYP2C19 inhibition	-	0.9085	90.85%
CYP2D6 inhibition	-	0.9511	95.11%
CYP1A2 inhibition	-	0.8311	83.11%
CYP2C8 inhibition	-	0.9543	95.43%
CYP inhibitory promiscuity	-	0.8273	82.73%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7182	71.82%
Carcinogenicity (trinary)	Non-required	0.8152	81.52%
Eye corrosion	-	0.7271	72.71%
Eye irritation	-	0.7121	71.21%
Skin irritation	+	0.6168	61.68%
Skin corrosion	-	0.8858	88.58%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7054	70.54%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.5566	55.66%
skin sensitisation	+	0.4928	49.28%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7281	72.81%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.8056	80.56%
Acute Oral Toxicity (c)	III	0.5978	59.78%
Estrogen receptor binding	-	0.5347	53.47%
Androgen receptor binding	-	0.5646	56.46%
Thyroid receptor binding	-	0.4904	49.04%
Glucocorticoid receptor binding	-	0.6444	64.44%
Aromatase binding	-	0.5948	59.48%
PPAR gamma	+	0.5300	53.00%
Honey bee toxicity	-	0.9584	95.84%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9559	95.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.20%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.33%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.02%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.34%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.55%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.61%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	86.03%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.94%	96.09%
CHEMBL3194	P02766	Transthyretin	80.39%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15200541
• LOTUS: LTS0002084
• wikiData: Q105272742