Dehydrogoniothalamin

Details

• Internal ID: 680f153b-e181-4bed-a240-fad999d27fc4
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 6-[(E)-2-phenylethenyl]pyran-2-one
• InChI: InChI=1S/C13H10O2/c14-13-8-4-7-12(15-13)10-9-11-5-2-1-3-6-11/h1-10H/b10-9+
• InChI Key: PJQXIFKFVCLVQK-MDZDMXLPSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀O₂
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.068079557 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.81
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 6-Styryl-alpha-Pyron
• 6-Styryl-pyran-2-one
• 32065-58-0
• CHEMBL3358619
• DTXSID801280952
• BCB03_000280
• 6-[(1E)-2-Phenylethenyl]-2H-pyran-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.8504	85.04%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6363	63.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9565	95.65%
OATP1B3 inhibitior	+	0.9658	96.58%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6014	60.14%
P-glycoprotein inhibitior	-	0.9389	93.89%
P-glycoprotein substrate	-	0.9804	98.04%
CYP3A4 substrate	-	0.7202	72.02%
CYP2C9 substrate	-	0.6260	62.60%
CYP2D6 substrate	-	0.8676	86.76%
CYP3A4 inhibition	-	0.7872	78.72%
CYP2C9 inhibition	-	0.6055	60.55%
CYP2C19 inhibition	+	0.7857	78.57%
CYP2D6 inhibition	-	0.9009	90.09%
CYP1A2 inhibition	+	0.6014	60.14%
CYP2C8 inhibition	-	0.7907	79.07%
CYP inhibitory promiscuity	+	0.5326	53.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8013	80.13%
Carcinogenicity (trinary)	Non-required	0.4067	40.67%
Eye corrosion	-	0.8538	85.38%
Eye irritation	+	0.9537	95.37%
Skin irritation	+	0.7641	76.41%
Skin corrosion	-	0.9752	97.52%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7582	75.82%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.6807	68.07%
skin sensitisation	+	0.7436	74.36%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.4570	45.70%
Acute Oral Toxicity (c)	II	0.6034	60.34%
Estrogen receptor binding	+	0.9168	91.68%
Androgen receptor binding	+	0.5373	53.73%
Thyroid receptor binding	-	0.5497	54.97%
Glucocorticoid receptor binding	-	0.5704	57.04%
Aromatase binding	+	0.9375	93.75%
PPAR gamma	+	0.7187	71.87%
Honey bee toxicity	-	0.9145	91.45%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9095	90.95%

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	96.69%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.45%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.16%	96.00%
CHEMBL2581	P07339	Cathepsin D	90.71%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.39%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.29%	86.33%
CHEMBL2039	P27338	Monoamine oxidase B	89.73%	92.51%
CHEMBL3959	P16083	Quinone reductase 2	87.24%	89.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.71%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.32%	93.99%
CHEMBL3401	O75469	Pregnane X receptor	84.84%	94.73%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.87%	94.08%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.00%	94.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.78%	89.00%

Plants that contains it

• Aniba parviflora

Cross-Links

• PubChem: 9964365
• LOTUS: LTS0063865
• wikiData: Q105210114