6-[9-[2-(1-Hydroxyprop-2-enyl)-4-methylphenyl]-3-methylnona-2,4,6,8-tetraenyl]-4-methoxy-3,5-dimethylpyran-2-one

Details

• Internal ID: 41607a9d-7dc0-49b2-a5ea-98c91973fbf1
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 6-[9-[2-(1-hydroxyprop-2-enyl)-4-methylphenyl]-3-methylnona-2,4,6,8-tetraenyl]-4-methoxy-3,5-dimethylpyran-2-one
• InChI: InChI=1S/C28H32O4/c1-7-25(29)24-18-20(3)14-16-23(24)13-11-9-8-10-12-19(2)15-17-26-21(4)27(31-6)22(5)28(30)32-26/h7-16,18,25,29H,1,17H2,2-6H3
• InChI Key: TVPGQJSFVJOUJO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₂O₄
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.23005950 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 6.11
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9800	98.00%
Caco-2	-	0.5579	55.79%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7627	76.27%
OATP2B1 inhibitior	-	0.7178	71.78%
OATP1B1 inhibitior	+	0.8771	87.71%
OATP1B3 inhibitior	+	0.8927	89.27%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9706	97.06%
P-glycoprotein inhibitior	+	0.8942	89.42%
P-glycoprotein substrate	-	0.6250	62.50%
CYP3A4 substrate	+	0.6243	62.43%
CYP2C9 substrate	-	0.5929	59.29%
CYP2D6 substrate	-	0.8393	83.93%
CYP3A4 inhibition	-	0.6667	66.67%
CYP2C9 inhibition	-	0.8866	88.66%
CYP2C19 inhibition	+	0.7941	79.41%
CYP2D6 inhibition	-	0.8826	88.26%
CYP1A2 inhibition	-	0.6486	64.86%
CYP2C8 inhibition	+	0.5285	52.85%
CYP inhibitory promiscuity	+	0.6978	69.78%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8751	87.51%
Carcinogenicity (trinary)	Non-required	0.7168	71.68%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.9502	95.02%
Skin irritation	-	0.7707	77.07%
Skin corrosion	-	0.9784	97.84%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9377	93.77%
Micronuclear	+	0.5418	54.18%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.8158	81.58%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.7250	72.50%
Acute Oral Toxicity (c)	III	0.4981	49.81%
Estrogen receptor binding	+	0.7894	78.94%
Androgen receptor binding	+	0.6831	68.31%
Thyroid receptor binding	+	0.7624	76.24%
Glucocorticoid receptor binding	+	0.8174	81.74%
Aromatase binding	+	0.6742	67.42%
PPAR gamma	+	0.8171	81.71%
Honey bee toxicity	-	0.7806	78.06%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9900	99.00%

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	98.27%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.20%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.47%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.44%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.55%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.37%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.25%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.47%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.37%	94.45%
CHEMBL2039	P27338	Monoamine oxidase B	88.68%	92.51%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.30%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.75%	97.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.31%	94.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.20%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162869291
• LOTUS: LTS0258363
• wikiData: Q104197867