5-(1,2-Dihydroxyethyl)-3-[(4-hydroxyphenyl)methyl]-3-methoxyoxolane-2,4-dione

Details

• Internal ID: f4f8c8dd-fc6d-46e2-9382-8ff85d2312ab
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 5-(1,2-dihydroxyethyl)-3-[(4-hydroxyphenyl)methyl]-3-methoxyoxolane-2,4-dione
• InChI: InChI=1S/C14H16O7/c1-20-14(6-8-2-4-9(16)5-3-8)12(18)11(10(17)7-15)21-13(14)19/h2-5,10-11,15-17H,6-7H2,1H3
• InChI Key: VNGFZEKVMHJXNA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₇
• Molecular Weight: 296.27 g/mol
• Exact Mass: 296.08960285 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): -0.83
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9127	91.27%
Caco-2	-	0.8159	81.59%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7817	78.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8989	89.89%
OATP1B3 inhibitior	+	0.9352	93.52%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8903	89.03%
P-glycoprotein inhibitior	-	0.9473	94.73%
P-glycoprotein substrate	-	0.7605	76.05%
CYP3A4 substrate	+	0.5632	56.32%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.8141	81.41%
CYP3A4 inhibition	-	0.9395	93.95%
CYP2C9 inhibition	-	0.9339	93.39%
CYP2C19 inhibition	-	0.9404	94.04%
CYP2D6 inhibition	-	0.9575	95.75%
CYP1A2 inhibition	-	0.8694	86.94%
CYP2C8 inhibition	-	0.7639	76.39%
CYP inhibitory promiscuity	-	0.9562	95.62%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6086	60.86%
Eye corrosion	-	0.9828	98.28%
Eye irritation	-	0.8892	88.92%
Skin irritation	-	0.7238	72.38%
Skin corrosion	-	0.9323	93.23%
Ames mutagenesis	-	0.7154	71.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.8280	82.80%
Micronuclear	-	0.5827	58.27%
Hepatotoxicity	-	0.6728	67.28%
skin sensitisation	-	0.8017	80.17%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.4578	45.78%
Acute Oral Toxicity (c)	III	0.7060	70.60%
Estrogen receptor binding	-	0.5226	52.26%
Androgen receptor binding	+	0.6430	64.30%
Thyroid receptor binding	-	0.7554	75.54%
Glucocorticoid receptor binding	-	0.5390	53.90%
Aromatase binding	-	0.7510	75.10%
PPAR gamma	-	0.7812	78.12%
Honey bee toxicity	-	0.8020	80.20%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.3639	36.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.37%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.52%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.35%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.22%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.00%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.23%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.21%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.43%	85.14%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.04%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.54%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.29%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85124179
• LOTUS: LTS0222206
• wikiData: Q105289596