Hypofuran B

Details

• Internal ID: e0a2f42d-a804-48e6-9308-612d626f28d2
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylacetaldehydes
• IUPAC Name: (E)-3-[5-(hydroxymethyl)furan-2-yl]-2-(4-hydroxyphenyl)prop-2-enal
• InChI: InChI=1S/C14H12O4/c15-8-11(10-1-3-12(17)4-2-10)7-13-5-6-14(9-16)18-13/h1-8,16-17H,9H2/b11-7-
• InChI Key: OJVIEKKWOFPOJY-XFFZJAGNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂O₄
• Molecular Weight: 244.24 g/mol
• Exact Mass: 244.07355886 g/mol
• Topological Polar Surface Area (TPSA): 70.70 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 2.22
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• (E)-3-(5-(hydroxymethyl)furan-2-yl)-2-(4-hydroxyphenyl)prop-2-enal
• (E)-3-[5-(hydroxymethyl)furan-2-yl]-2-(4-hydroxyphenyl)prop-2-enal
• RefChem:147429
• CHEBI:219232
• (E)-3-[5-(hydroxymethyl)uran-2-yl]-2-(4-hydroxyphenyl)prop-2-enal

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9861	98.61%
Caco-2	+	0.6170	61.70%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7982	79.82%
OATP2B1 inhibitior	-	0.7260	72.60%
OATP1B1 inhibitior	+	0.7777	77.77%
OATP1B3 inhibitior	+	0.9110	91.10%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7200	72.00%
P-glycoprotein inhibitior	-	0.9346	93.46%
P-glycoprotein substrate	-	0.8441	84.41%
CYP3A4 substrate	-	0.6098	60.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8107	81.07%
CYP3A4 inhibition	-	0.8357	83.57%
CYP2C9 inhibition	-	0.7676	76.76%
CYP2C19 inhibition	-	0.7697	76.97%
CYP2D6 inhibition	-	0.9286	92.86%
CYP1A2 inhibition	+	0.5381	53.81%
CYP2C8 inhibition	+	0.6318	63.18%
CYP inhibitory promiscuity	+	0.6811	68.11%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8763	87.63%
Carcinogenicity (trinary)	Non-required	0.4830	48.30%
Eye corrosion	-	0.9670	96.70%
Eye irritation	+	0.8294	82.94%
Skin irritation	-	0.6588	65.88%
Skin corrosion	-	0.9207	92.07%
Ames mutagenesis	-	0.5754	57.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7003	70.03%
Micronuclear	+	0.5240	52.40%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.5287	52.87%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.5967	59.67%
Acute Oral Toxicity (c)	III	0.6373	63.73%
Estrogen receptor binding	+	0.8773	87.73%
Androgen receptor binding	+	0.8210	82.10%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.8367	83.67%
Aromatase binding	+	0.8889	88.89%
PPAR gamma	+	0.9314	93.14%
Honey bee toxicity	-	0.9326	93.26%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.7998	79.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3192	Q9BY41	Histone deacetylase 8	96.00%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.85%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.82%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	88.75%	98.35%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	88.75%	89.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.40%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.20%	94.73%
CHEMBL3194	P02766	Transthyretin	86.95%	90.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.48%	93.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.36%	86.33%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	83.52%	89.44%
CHEMBL4208	P20618	Proteasome component C5	82.61%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587495
• LOTUS: LTS0275699
• wikiData: Q77567532