Brachymeral

Details

• Internal ID: 9a9fa033-03bf-4478-85af-7858faea1f16
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 5-[(Z)-5-(furan-3-yl)-2-(hydroxymethyl)pent-1-enyl]furan-3-carbaldehyde
• InChI: InChI=1S/C15H16O4/c16-8-13(3-1-2-12-4-5-18-10-12)6-15-7-14(9-17)11-19-15/h4-7,9-11,16H,1-3,8H2/b13-6-
• InChI Key: WDMBSFFTMHXNHA-MLPAPPSSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.08
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• 5-((Z)-5-(furan-3-yl)-2-(hydroxymethyl)pent-1-enyl)furan-3-carbaldehyde
• 5-[(Z)-5-(furan-3-yl)-2-(hydroxymethyl)pent-1-enyl]furan-3-carbaldehyde
• RefChem:121199
• 84607-36-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9701	97.01%
Caco-2	-	0.5255	52.55%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8237	82.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7286	72.86%
OATP1B3 inhibitior	+	0.9543	95.43%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6820	68.20%
BSEP inhibitior	-	0.7387	73.87%
P-glycoprotein inhibitior	-	0.8737	87.37%
P-glycoprotein substrate	-	0.7707	77.07%
CYP3A4 substrate	+	0.5403	54.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7724	77.24%
CYP3A4 inhibition	-	0.9088	90.88%
CYP2C9 inhibition	-	0.6981	69.81%
CYP2C19 inhibition	-	0.6682	66.82%
CYP2D6 inhibition	-	0.8815	88.15%
CYP1A2 inhibition	-	0.6271	62.71%
CYP2C8 inhibition	+	0.5135	51.35%
CYP inhibitory promiscuity	-	0.7020	70.20%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8528	85.28%
Carcinogenicity (trinary)	Non-required	0.5745	57.45%
Eye corrosion	-	0.9323	93.23%
Eye irritation	+	0.7742	77.42%
Skin irritation	-	0.6682	66.82%
Skin corrosion	-	0.9202	92.02%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3925	39.25%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5459	54.59%
skin sensitisation	-	0.7943	79.43%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6966	69.66%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.6105	61.05%
Acute Oral Toxicity (c)	III	0.6939	69.39%
Estrogen receptor binding	+	0.7700	77.00%
Androgen receptor binding	-	0.4912	49.12%
Thyroid receptor binding	-	0.6681	66.81%
Glucocorticoid receptor binding	+	0.7315	73.15%
Aromatase binding	+	0.6946	69.46%
PPAR gamma	+	0.7721	77.21%
Honey bee toxicity	-	0.8892	88.92%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9130	91.30%

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	95.41%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.65%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.60%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.04%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	91.72%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.07%	86.33%
CHEMBL2581	P07339	Cathepsin D	86.92%	98.95%
CHEMBL3194	P02766	Transthyretin	83.49%	90.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.08%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.82%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.36%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.12%	89.00%

Plants that contains it

• Phymaspermum montanum

Cross-Links

• PubChem: 163184535
• LOTUS: LTS0240125
• wikiData: Q105302515