4,5-Bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-one

Details

• Internal ID: a7345f1f-03ff-41df-ba60-1a4633c5b09c
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 4,5-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-one
• InChI: InChI=1S/C20H22O6/c1-24-19-9-12(3-5-15(19)21)7-14-17(23)11-26-18(14)8-13-4-6-16(22)20(10-13)25-2/h3-6,9-10,14,18,21-22H,7-8,11H2,1-2H3
• InChI Key: RNXYRAQIZQGUIK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₆
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.14163842 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.48
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9772	97.72%
Caco-2	+	0.5746	57.46%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.9208	92.08%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.9399	93.99%
OATP1B3 inhibitior	+	0.8919	89.19%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6332	63.32%
P-glycoprotein inhibitior	+	0.6024	60.24%
P-glycoprotein substrate	-	0.8572	85.72%
CYP3A4 substrate	+	0.5333	53.33%
CYP2C9 substrate	+	0.5905	59.05%
CYP2D6 substrate	+	0.3781	37.81%
CYP3A4 inhibition	+	0.5529	55.29%
CYP2C9 inhibition	+	0.6387	63.87%
CYP2C19 inhibition	+	0.8593	85.93%
CYP2D6 inhibition	-	0.8311	83.11%
CYP1A2 inhibition	+	0.8365	83.65%
CYP2C8 inhibition	-	0.5967	59.67%
CYP inhibitory promiscuity	+	0.8126	81.26%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6570	65.70%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.7806	78.06%
Skin irritation	-	0.8702	87.02%
Skin corrosion	-	0.9765	97.65%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7422	74.22%
Micronuclear	+	0.5492	54.92%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	-	0.7521	75.21%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.8012	80.12%
Acute Oral Toxicity (c)	III	0.6442	64.42%
Estrogen receptor binding	+	0.8602	86.02%
Androgen receptor binding	+	0.6456	64.56%
Thyroid receptor binding	+	0.6168	61.68%
Glucocorticoid receptor binding	+	0.6453	64.53%
Aromatase binding	+	0.5370	53.70%
PPAR gamma	+	0.5683	56.83%
Honey bee toxicity	-	0.8835	88.35%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5849	58.49%
Fish aquatic toxicity	+	0.9641	96.41%

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	97.81%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.71%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.41%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.60%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.44%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.87%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.71%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.47%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.26%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.26%	95.89%
CHEMBL2535	P11166	Glucose transporter	85.29%	98.75%

Plants that contains it

• Zanthoxylum beecheyanum

Cross-Links

• PubChem: 163046233
• LOTUS: LTS0067195
• wikiData: Q105241907