Isoplacidene A

Details

• Internal ID: 4b25222e-d3f1-493d-88e3-66e5c6f10d45
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 2-methoxy-3,5-dimethyl-6-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]pyran-4-one
• InChI: InChI=1S/C16H22O3/c1-7-8-10(2)9-11(3)15-12(4)14(17)13(5)16(18-6)19-15/h8-9H,7H2,1-6H3/b10-8-,11-9-
• InChI Key: LPDSVBCPAZAWDN-WGEIWTTOSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₃
• Molecular Weight: 262.34 g/mol
• Exact Mass: 262.15689456 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.02
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 2-methoxy-3,5-dimethyl-6-((2Z,4Z)-4-methylhepta-2,4-dien-2-yl)pyran-4-one
• 2-Methoxy-3,5-dimethyl-6-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]pyran-4-one
• RefChem:923765

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.8005	80.05%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7721	77.21%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9105	91.05%
OATP1B3 inhibitior	+	0.9699	96.99%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7108	71.08%
P-glycoprotein inhibitior	-	0.6003	60.03%
P-glycoprotein substrate	-	0.8743	87.43%
CYP3A4 substrate	-	0.5170	51.70%
CYP2C9 substrate	-	0.6492	64.92%
CYP2D6 substrate	-	0.7666	76.66%
CYP3A4 inhibition	-	0.9210	92.10%
CYP2C9 inhibition	-	0.8540	85.40%
CYP2C19 inhibition	+	0.8026	80.26%
CYP2D6 inhibition	-	0.9298	92.98%
CYP1A2 inhibition	+	0.6870	68.70%
CYP2C8 inhibition	-	0.8475	84.75%
CYP inhibitory promiscuity	+	0.8361	83.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8431	84.31%
Carcinogenicity (trinary)	Non-required	0.6705	67.05%
Eye corrosion	-	0.9232	92.32%
Eye irritation	-	0.5696	56.96%
Skin irritation	-	0.6090	60.90%
Skin corrosion	-	0.9777	97.77%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4304	43.04%
Micronuclear	-	0.6441	64.41%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	-	0.7194	71.94%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.6207	62.07%
Acute Oral Toxicity (c)	III	0.7261	72.61%
Estrogen receptor binding	+	0.6395	63.95%
Androgen receptor binding	-	0.4901	49.01%
Thyroid receptor binding	-	0.4942	49.42%
Glucocorticoid receptor binding	+	0.6728	67.28%
Aromatase binding	+	0.7445	74.45%
PPAR gamma	+	0.7345	73.45%
Honey bee toxicity	-	0.8661	86.61%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9716	97.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	87.60%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.26%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.86%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.17%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.04%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.83%	91.11%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.65%	97.28%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.98%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.17%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11161330
• LOTUS: LTS0181704
• wikiData: Q105155126