3-[2-(4-Hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]prop-2-enal

Details

• Internal ID: 4fe2f33b-afab-4aa1-9b5f-e26143677529
• Taxonomy: Organoheterocyclic compounds > Benzodioxanes > Phenylbenzodioxanes > Phenylbenzo-1,4-dioxanes
• IUPAC Name: 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]prop-2-enal
• InChI: InChI=1S/C20H20O7/c1-24-15-10-13(5-6-14(15)23)19-18(11-22)27-20-16(25-2)8-12(4-3-7-21)9-17(20)26-19/h3-10,18-19,22-23H,11H2,1-2H3
• InChI Key: PNWVFJGJKJOSBG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₇
• Molecular Weight: 372.40 g/mol
• Exact Mass: 372.12090297 g/mol
• Topological Polar Surface Area (TPSA): 94.50 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.49
• H-Bond Acceptor: 7
• 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	+	0.9672	96.72%
Caco-2	+	0.5455	54.55%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7735	77.35%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.8515	85.15%
OATP1B3 inhibitior	+	0.8709	87.09%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6221	62.21%
P-glycoprotein inhibitior	+	0.7217	72.17%
P-glycoprotein substrate	-	0.8554	85.54%
CYP3A4 substrate	+	0.5453	54.53%
CYP2C9 substrate	+	0.6153	61.53%
CYP2D6 substrate	-	0.7793	77.93%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.5126	51.26%
CYP2C19 inhibition	+	0.5606	56.06%
CYP2D6 inhibition	-	0.8374	83.74%
CYP1A2 inhibition	-	0.7882	78.82%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.8022	80.22%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6867	68.67%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.8856	88.56%
Skin irritation	-	0.8139	81.39%
Skin corrosion	-	0.9670	96.70%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5061	50.61%
Micronuclear	+	0.6859	68.59%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8298	82.98%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6260	62.60%
Acute Oral Toxicity (c)	III	0.5635	56.35%
Estrogen receptor binding	+	0.7296	72.96%
Androgen receptor binding	+	0.6879	68.79%
Thyroid receptor binding	+	0.6722	67.22%
Glucocorticoid receptor binding	+	0.7001	70.01%
Aromatase binding	-	0.5335	53.35%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8149	81.49%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.7848	78.48%

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	99.04%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.17%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.93%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.54%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	90.96%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.18%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.95%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.89%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.07%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.40%	97.09%
CHEMBL3194	P02766	Transthyretin	85.06%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.30%	99.17%

Plants that contains it

• Zanthoxylum avicennae

Cross-Links

• PubChem: 74318679
• LOTUS: LTS0140021
• wikiData: Q105212252