Fagraldehyde

Details

• Internal ID: c14097f0-55cd-4782-a495-7e64d4451dd4
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: 1-methyl-3-oxo-1H-pyrano[3,4-c]pyran-4-carbaldehyde
• SMILES (Canonical): CC1C2=COC=CC2=C(C(=O)O1)C=O
• SMILES (Isomeric): CC1C2=COC=CC2=C(C(=O)O1)C=O
• InChI: InChI=1S/C10H8O4/c1-6-9-5-13-3-2-7(9)8(4-11)10(12)14-6/h2-6H,1H3
• InChI Key: STZFTMXKJRIOSV-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₈O₄
• Molecular Weight: 192.17 g/mol
• Exact Mass: 192.04225873 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.85
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• CHEMBL456558
• 1-methyl-3-oxo-1H-pyrano[3,4-c]pyran-4-carbaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9913	99.13%
Caco-2	+	0.6920	69.20%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6942	69.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7962	79.62%
OATP1B3 inhibitior	+	0.9824	98.24%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8735	87.35%
P-glycoprotein inhibitior	-	0.9648	96.48%
P-glycoprotein substrate	-	0.8876	88.76%
CYP3A4 substrate	-	0.5455	54.55%
CYP2C9 substrate	-	0.8127	81.27%
CYP2D6 substrate	-	0.8786	87.86%
CYP3A4 inhibition	-	0.6457	64.57%
CYP2C9 inhibition	-	0.7261	72.61%
CYP2C19 inhibition	-	0.7942	79.42%
CYP2D6 inhibition	-	0.9268	92.68%
CYP1A2 inhibition	-	0.7194	71.94%
CYP2C8 inhibition	-	0.9294	92.94%
CYP inhibitory promiscuity	-	0.6420	64.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Danger	0.5026	50.26%
Eye corrosion	-	0.9059	90.59%
Eye irritation	+	0.9900	99.00%
Skin irritation	+	0.6267	62.67%
Skin corrosion	-	0.8842	88.42%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6886	68.86%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	-	0.7532	75.32%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.6794	67.94%
Acute Oral Toxicity (c)	III	0.3859	38.59%
Estrogen receptor binding	-	0.5412	54.12%
Androgen receptor binding	-	0.6718	67.18%
Thyroid receptor binding	-	0.6460	64.60%
Glucocorticoid receptor binding	-	0.9315	93.15%
Aromatase binding	-	0.6300	63.00%
PPAR gamma	-	0.8583	85.83%
Honey bee toxicity	-	0.9027	90.27%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9197	91.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.21%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.00%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	87.47%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.27%	99.23%
CHEMBL2581	P07339	Cathepsin D	80.01%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.01%	94.80%

Plants that contains it

• Cyrtophyllum fragrans

Cross-Links

• PubChem: 25147622
• LOTUS: LTS0242176
• wikiData: Q105260704