Fuzanin D

Details

• Internal ID: fc1e2e68-a24d-403c-9048-8a88ab16d7cd
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Methylpyridines
• IUPAC Name: (2R,3S,4E,6E)-7-(3-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol
• InChI: InChI=1S/C13H17NO2/c1-10-6-5-9-14-12(10)7-3-4-8-13(16)11(2)15/h3-9,11,13,15-16H,1-2H3/b7-3+,8-4+/t11-,13+/m1/s1
• InChI Key: BTUAGFOIXNSRQC-ZCKJOQFBSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₇NO₂
• Molecular Weight: 219.28 g/mol
• Exact Mass: 219.125928785 g/mol
• Topological Polar Surface Area (TPSA): 53.40 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.70
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• CHEBI:65939
• (2R,3S,4E,6E)-7-(3-methylpyridin-2-yl)hepta-4,6-diene-2,3-diol
• RefChem:142008
• Q27134439

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9779	97.79%
Caco-2	+	0.6415	64.15%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5672	56.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9392	93.92%
OATP1B3 inhibitior	+	0.9723	97.23%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7766	77.66%
P-glycoprotein inhibitior	-	0.9618	96.18%
P-glycoprotein substrate	-	0.8372	83.72%
CYP3A4 substrate	-	0.6063	60.63%
CYP2C9 substrate	-	0.8070	80.70%
CYP2D6 substrate	-	0.8342	83.42%
CYP3A4 inhibition	-	0.8224	82.24%
CYP2C9 inhibition	-	0.7111	71.11%
CYP2C19 inhibition	-	0.6823	68.23%
CYP2D6 inhibition	-	0.8282	82.82%
CYP1A2 inhibition	-	0.7380	73.80%
CYP2C8 inhibition	-	0.7799	77.99%
CYP inhibitory promiscuity	-	0.7730	77.30%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.6345	63.45%
Eye corrosion	-	0.9439	94.39%
Eye irritation	+	0.6481	64.81%
Skin irritation	+	0.5856	58.56%
Skin corrosion	-	0.8460	84.60%
Ames mutagenesis	-	0.6837	68.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6201	62.01%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.5208	52.08%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.5547	55.47%
Acute Oral Toxicity (c)	III	0.7243	72.43%
Estrogen receptor binding	-	0.7877	78.77%
Androgen receptor binding	-	0.8763	87.63%
Thyroid receptor binding	-	0.5974	59.74%
Glucocorticoid receptor binding	-	0.7547	75.47%
Aromatase binding	-	0.6138	61.38%
PPAR gamma	-	0.7361	73.61%
Honey bee toxicity	-	0.9498	94.98%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.8176	81.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.29%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.25%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	90.97%	94.73%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.94%	90.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.62%	96.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	88.21%	100.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.34%	93.65%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.55%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.52%	86.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.37%	93.10%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.34%	91.11%
CHEMBL3524	P56524	Histone deacetylase 4	82.11%	92.97%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.63%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.92%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25154887
• LOTUS: LTS0242697
• wikiData: Q27134439