Gymnoconjugatin A

Details

• Internal ID: 36eb8aa2-9363-4135-a734-a604ef729605
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-[(2E,4E,6E,8E)-9-(furan-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methylpyran-2-one
• InChI: InChI=1S/C20H20O4/c1-15(18-14-19(22-3)16(2)20(21)24-18)10-7-5-4-6-8-11-17-12-9-13-23-17/h4-14H,1-3H3/b6-4+,7-5+,11-8+,15-10+
• InChI Key: XVSFUQXNRYVANI-OAJXTGRCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₄
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.13615911 g/mol
• Topological Polar Surface Area (TPSA): 48.70 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.78
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 6-[(2E,4E,6E,8E)-9-(furan-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methylpyran-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9877	98.77%
Caco-2	+	0.6776	67.76%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7770	77.70%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8766	87.66%
OATP1B3 inhibitior	+	0.9626	96.26%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.9219	92.19%
P-glycoprotein inhibitior	+	0.8090	80.90%
P-glycoprotein substrate	-	0.8185	81.85%
CYP3A4 substrate	+	0.5784	57.84%
CYP2C9 substrate	-	0.6491	64.91%
CYP2D6 substrate	-	0.8521	85.21%
CYP3A4 inhibition	-	0.5148	51.48%
CYP2C9 inhibition	-	0.7861	78.61%
CYP2C19 inhibition	+	0.9044	90.44%
CYP2D6 inhibition	-	0.8956	89.56%
CYP1A2 inhibition	+	0.8235	82.35%
CYP2C8 inhibition	+	0.5612	56.12%
CYP inhibitory promiscuity	+	0.9090	90.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8853	88.53%
Carcinogenicity (trinary)	Danger	0.4945	49.45%
Eye corrosion	-	0.9597	95.97%
Eye irritation	-	0.7133	71.33%
Skin irritation	-	0.7441	74.41%
Skin corrosion	-	0.9825	98.25%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8891	88.91%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8076	80.76%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.7233	72.33%
Acute Oral Toxicity (c)	II	0.5022	50.22%
Estrogen receptor binding	+	0.9012	90.12%
Androgen receptor binding	+	0.6170	61.70%
Thyroid receptor binding	+	0.6097	60.97%
Glucocorticoid receptor binding	+	0.7580	75.80%
Aromatase binding	+	0.8785	87.85%
PPAR gamma	+	0.7026	70.26%
Honey bee toxicity	-	0.8419	84.19%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9753	97.53%

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	95.98%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.34%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.38%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.51%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.57%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.89%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.56%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.46%	89.00%
CHEMBL2039	P27338	Monoamine oxidase B	86.13%	92.51%
CHEMBL3401	O75469	Pregnane X receptor	85.02%	94.73%
CHEMBL2535	P11166	Glucose transporter	82.36%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.66%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.30%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11716810
• LOTUS: LTS0064087
• wikiData: Q77497085