Gombapyrone C

Details

• Internal ID: d2944c60-0717-4d30-be5e-d52bf52ff39b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 4-methoxy-3,5-dimethyl-6-[(2E,4Z,6Z)-7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one
• InChI: InChI=1S/C25H28O3/c1-6-12-22-17-18(2)15-16-21(22)13-10-8-7-9-11-14-23-19(3)24(27-5)20(4)25(26)28-23/h6-11,13,15-17H,1,12,14H2,2-5H3/b8-7-,11-9+,13-10-
• InChI Key: RKUIRWPTEBJHSA-HWSVPQOHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₈O₃
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.20384475 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 5.67
• 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	+	0.9910	99.10%
Caco-2	+	0.6333	63.33%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7469	74.69%
OATP2B1 inhibitior	-	0.7146	71.46%
OATP1B1 inhibitior	+	0.8639	86.39%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9938	99.38%
P-glycoprotein inhibitior	+	0.9014	90.14%
P-glycoprotein substrate	-	0.8183	81.83%
CYP3A4 substrate	+	0.5668	56.68%
CYP2C9 substrate	-	0.5914	59.14%
CYP2D6 substrate	-	0.8530	85.30%
CYP3A4 inhibition	-	0.6539	65.39%
CYP2C9 inhibition	-	0.8789	87.89%
CYP2C19 inhibition	+	0.6477	64.77%
CYP2D6 inhibition	-	0.9099	90.99%
CYP1A2 inhibition	+	0.5429	54.29%
CYP2C8 inhibition	+	0.5187	51.87%
CYP inhibitory promiscuity	+	0.7513	75.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8741	87.41%
Carcinogenicity (trinary)	Non-required	0.6565	65.65%
Eye corrosion	-	0.9671	96.71%
Eye irritation	-	0.9366	93.66%
Skin irritation	-	0.7806	78.06%
Skin corrosion	-	0.9751	97.51%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9611	96.11%
Micronuclear	-	0.5641	56.41%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.8265	82.65%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.5119	51.19%
Acute Oral Toxicity (c)	III	0.6590	65.90%
Estrogen receptor binding	+	0.8862	88.62%
Androgen receptor binding	+	0.6271	62.71%
Thyroid receptor binding	+	0.7660	76.60%
Glucocorticoid receptor binding	+	0.8266	82.66%
Aromatase binding	+	0.8284	82.84%
PPAR gamma	+	0.8357	83.57%
Honey bee toxicity	-	0.8141	81.41%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9877	98.77%

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	97.38%	91.11%
CHEMBL2039	P27338	Monoamine oxidase B	95.52%	92.51%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.96%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.74%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	93.66%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.41%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.13%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.92%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.90%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.37%	85.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.21%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.78%	94.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.06%	94.80%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.91%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.37%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44463674
• LOTUS: LTS0016738
• wikiData: Q77421403