2-Hydroxyethyl 5-hydroxy-2-(2-hydroxybenzoyl)-4-(hydroxymethyl)benzoate

Details

• Internal ID: 88556db5-e498-4b34-8251-18f3a08e3471
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: 2-hydroxyethyl 5-hydroxy-2-(2-hydroxybenzoyl)-4-(hydroxymethyl)benzoate
• SMILES (Canonical): C1=CC=C(C(=C1)C(=O)C2=C(C=C(C(=C2)CO)O)C(=O)OCCO)O
• SMILES (Isomeric): C1=CC=C(C(=C1)C(=O)C2=C(C=C(C(=C2)CO)O)C(=O)OCCO)O
• InChI: InChI=1S/C17H16O7/c18-5-6-24-17(23)13-8-15(21)10(9-19)7-12(13)16(22)11-3-1-2-4-14(11)20/h1-4,7-8,18-21H,5-6,9H2
• InChI Key: BRYATOWTSDMLNN-UHFFFAOYSA-N
• Popularity: 2 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): 124.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 0.97
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8447	84.47%
Caco-2	-	0.7567	75.67%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7265	72.65%
OATP2B1 inhibitior	+	0.5614	56.14%
OATP1B1 inhibitior	+	0.9151	91.51%
OATP1B3 inhibitior	+	0.8756	87.56%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6634	66.34%
P-glycoprotein inhibitior	-	0.7651	76.51%
P-glycoprotein substrate	-	0.8877	88.77%
CYP3A4 substrate	-	0.5102	51.02%
CYP2C9 substrate	-	0.8113	81.13%
CYP2D6 substrate	-	0.8596	85.96%
CYP3A4 inhibition	-	0.8938	89.38%
CYP2C9 inhibition	-	0.6512	65.12%
CYP2C19 inhibition	-	0.8869	88.69%
CYP2D6 inhibition	-	0.9368	93.68%
CYP1A2 inhibition	-	0.6469	64.69%
CYP2C8 inhibition	+	0.5789	57.89%
CYP inhibitory promiscuity	-	0.9082	90.82%
UGT catelyzed	-	0.9000	90.00%
Carcinogenicity (binary)	-	0.8511	85.11%
Carcinogenicity (trinary)	Non-required	0.7364	73.64%
Eye corrosion	-	0.9932	99.32%
Eye irritation	+	0.6759	67.59%
Skin irritation	-	0.8316	83.16%
Skin corrosion	-	0.9625	96.25%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8137	81.37%
Micronuclear	-	0.6408	64.08%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8003	80.03%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6453	64.53%
Acute Oral Toxicity (c)	III	0.8073	80.73%
Estrogen receptor binding	+	0.9206	92.06%
Androgen receptor binding	+	0.8285	82.85%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.8594	85.94%
Aromatase binding	+	0.8217	82.17%
PPAR gamma	+	0.8619	86.19%
Honey bee toxicity	-	0.9335	93.35%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.8549	85.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.24%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.25%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.66%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.84%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.91%	95.50%
CHEMBL3180	O00748	Carboxylesterase 2	86.66%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.30%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	85.62%	94.73%
CHEMBL2535	P11166	Glucose transporter	84.80%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.63%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.27%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.78%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.89%	97.36%

Plants that contains it

• Morinda citrifolia

Cross-Links

• PubChem: 24763413
• LOTUS: LTS0000025
• wikiData: Q104945085