Trichopyrone

Details

• Internal ID: ae87cbda-9363-4e67-803b-78f508844efc
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-hydroxy-3-methyl-6-[(1E,3E)-penta-1,3-dienyl]pyran-2-one
• SMILES (Canonical): CC=CC=CC1=CC(=C(C(=O)O1)C)O
• SMILES (Isomeric): C/C=C/C=C/C1=CC(=C(C(=O)O1)C)O
• InChI: InChI=1S/C11H12O3/c1-3-4-5-6-9-7-10(12)8(2)11(13)14-9/h3-7,12H,1-2H3/b4-3+,6-5+
• InChI Key: DKFDHEIJBWLTAO-VNKDHWASSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₃
• Molecular Weight: 192.21 g/mol
• Exact Mass: 192.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.24
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9902	99.02%
Caco-2	+	0.9266	92.66%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8583	85.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8633	86.33%
OATP1B3 inhibitior	+	0.9899	98.99%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7773	77.73%
P-glycoprotein inhibitior	-	0.9562	95.62%
P-glycoprotein substrate	-	0.9583	95.83%
CYP3A4 substrate	-	0.5996	59.96%
CYP2C9 substrate	+	0.6319	63.19%
CYP2D6 substrate	-	0.8798	87.98%
CYP3A4 inhibition	-	0.8399	83.99%
CYP2C9 inhibition	-	0.9484	94.84%
CYP2C19 inhibition	-	0.8178	81.78%
CYP2D6 inhibition	-	0.9666	96.66%
CYP1A2 inhibition	-	0.8870	88.70%
CYP2C8 inhibition	-	0.8751	87.51%
CYP inhibitory promiscuity	-	0.8053	80.53%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8267	82.67%
Carcinogenicity (trinary)	Non-required	0.6744	67.44%
Eye corrosion	-	0.5886	58.86%
Eye irritation	+	0.6960	69.60%
Skin irritation	+	0.8110	81.10%
Skin corrosion	-	0.9009	90.09%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6938	69.38%
Micronuclear	+	0.7659	76.59%
Hepatotoxicity	+	0.6815	68.15%
skin sensitisation	-	0.5316	53.16%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.6184	61.84%
Acute Oral Toxicity (c)	III	0.5752	57.52%
Estrogen receptor binding	-	0.4840	48.40%
Androgen receptor binding	-	0.5738	57.38%
Thyroid receptor binding	+	0.5770	57.70%
Glucocorticoid receptor binding	+	0.6363	63.63%
Aromatase binding	+	0.6275	62.75%
PPAR gamma	+	0.6061	60.61%
Honey bee toxicity	-	0.9550	95.50%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9049	90.49%

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	94.81%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.18%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.16%	94.73%
CHEMBL2039	P27338	Monoamine oxidase B	90.01%	92.51%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.73%	89.00%
CHEMBL2581	P07339	Cathepsin D	89.42%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.55%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.03%	93.65%
CHEMBL3194	P02766	Transthyretin	83.10%	90.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.50%	93.40%
CHEMBL1951	P21397	Monoamine oxidase A	80.91%	91.49%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.86%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.70%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75528792
• LOTUS: LTS0066232
• wikiData: Q74614864