4-methoxy-3-methyl-6-[9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]pyran-2-one

Details

• Internal ID: 8bb103a1-577e-4b8b-a050-19593d798a62
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-methoxy-3-methyl-6-[9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]pyran-2-one
• InChI: InChI=1S/C20H21NO3/c1-15(18-14-19(23-3)16(2)20(22)24-18)10-7-5-4-6-8-11-17-12-9-13-21-17/h4-14,21H,1-3H3
• InChI Key: RDIURKHAMYGJAX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₁NO₃
• Molecular Weight: 323.40 g/mol
• Exact Mass: 323.15214353 g/mol
• Topological Polar Surface Area (TPSA): 51.30 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.51
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.5679	56.79%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5987	59.87%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.8610	86.10%
OATP1B3 inhibitior	+	0.9572	95.72%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9271	92.71%
P-glycoprotein inhibitior	+	0.7789	77.89%
P-glycoprotein substrate	-	0.7691	76.91%
CYP3A4 substrate	+	0.5798	57.98%
CYP2C9 substrate	-	0.6437	64.37%
CYP2D6 substrate	-	0.8478	84.78%
CYP3A4 inhibition	+	0.5584	55.84%
CYP2C9 inhibition	-	0.6679	66.79%
CYP2C19 inhibition	+	0.7290	72.90%
CYP2D6 inhibition	-	0.8558	85.58%
CYP1A2 inhibition	+	0.8720	87.20%
CYP2C8 inhibition	+	0.6285	62.85%
CYP inhibitory promiscuity	+	0.8692	86.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9028	90.28%
Carcinogenicity (trinary)	Non-required	0.4697	46.97%
Eye corrosion	-	0.9824	98.24%
Eye irritation	-	0.7566	75.66%
Skin irritation	-	0.7924	79.24%
Skin corrosion	-	0.9717	97.17%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8920	89.20%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8596	85.96%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.7824	78.24%
Acute Oral Toxicity (c)	III	0.4486	44.86%
Estrogen receptor binding	+	0.9081	90.81%
Androgen receptor binding	+	0.6119	61.19%
Thyroid receptor binding	+	0.6702	67.02%
Glucocorticoid receptor binding	+	0.7238	72.38%
Aromatase binding	+	0.8770	87.70%
PPAR gamma	+	0.6977	69.77%
Honey bee toxicity	-	0.8177	81.77%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8384	83.84%

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	96.11%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.75%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.10%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.77%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.61%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.51%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.39%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.05%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.82%	94.00%
CHEMBL2535	P11166	Glucose transporter	87.43%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.02%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	82.57%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162965885
• LOTUS: LTS0084015
• wikiData: Q104196492