Gombapyrone D

Details

• Internal ID: 28d5c862-67fa-47b0-925e-abe9df1c137c
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 4-methoxy-3,5-dimethyl-6-[(2E,4Z,6Z)-3-methyl-7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one
• InChI: InChI=1S/C26H30O3/c1-7-10-23-17-19(3)13-15-22(23)12-9-8-11-18(2)14-16-24-20(4)25(28-6)21(5)26(27)29-24/h7-9,11-15,17H,1,10,16H2,2-6H3/b11-8-,12-9-,18-14+
• InChI Key: FDDUXCZCGGJQHT-LUMAOESVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₀O₃
• Molecular Weight: 390.50 g/mol
• Exact Mass: 390.21949481 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 6.06
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	+	0.6689	66.89%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7516	75.16%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.8806	88.06%
OATP1B3 inhibitior	+	0.9274	92.74%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9909	99.09%
P-glycoprotein inhibitior	+	0.9386	93.86%
P-glycoprotein substrate	-	0.7431	74.31%
CYP3A4 substrate	+	0.6022	60.22%
CYP2C9 substrate	-	0.5914	59.14%
CYP2D6 substrate	-	0.8530	85.30%
CYP3A4 inhibition	-	0.6628	66.28%
CYP2C9 inhibition	-	0.8254	82.54%
CYP2C19 inhibition	+	0.8490	84.90%
CYP2D6 inhibition	-	0.9136	91.36%
CYP1A2 inhibition	+	0.6254	62.54%
CYP2C8 inhibition	+	0.5945	59.45%
CYP inhibitory promiscuity	+	0.8581	85.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8641	86.41%
Carcinogenicity (trinary)	Non-required	0.6931	69.31%
Eye corrosion	-	0.9775	97.75%
Eye irritation	-	0.8595	85.95%
Skin irritation	-	0.7709	77.09%
Skin corrosion	-	0.9783	97.83%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9586	95.86%
Micronuclear	-	0.5641	56.41%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.7565	75.65%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.4551	45.51%
Acute Oral Toxicity (c)	III	0.6891	68.91%
Estrogen receptor binding	+	0.8627	86.27%
Androgen receptor binding	+	0.6899	68.99%
Thyroid receptor binding	+	0.7900	79.00%
Glucocorticoid receptor binding	+	0.8491	84.91%
Aromatase binding	+	0.7734	77.34%
PPAR gamma	+	0.8164	81.64%
Honey bee toxicity	-	0.8227	82.27%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9915	99.15%

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	98.53%	91.11%
CHEMBL2039	P27338	Monoamine oxidase B	98.39%	92.51%
CHEMBL3401	O75469	Pregnane X receptor	94.94%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.88%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.73%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.35%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.05%	96.00%
CHEMBL2581	P07339	Cathepsin D	91.59%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.66%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.89%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.40%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.54%	94.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.83%	94.80%
CHEMBL1937	Q92769	Histone deacetylase 2	81.69%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44463672
• LOTUS: LTS0144792
• wikiData: Q77489825