N-[2-[4-(3,7-dimethyl-5-oxoocta-3,6-dienoxy)phenyl]ethyl]-N-methyl-3-methylsulfonylprop-2-enamide

Details

• Internal ID: d0999253-769c-44a7-b63c-8639fbf44cea
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: N-[2-[4-(3,7-dimethyl-5-oxoocta-3,6-dienoxy)phenyl]ethyl]-N-methyl-3-methylsulfonylprop-2-enamide
• SMILES (Canonical): CC(=CC(=O)C=C(C)CCOC1=CC=C(C=C1)CCN(C)C(=O)C=CS(=O)(=O)C)C
• SMILES (Isomeric): CC(=CC(=O)C=C(C)CCOC1=CC=C(C=C1)CCN(C)C(=O)C=CS(=O)(=O)C)C
• InChI: InChI=1S/C23H31NO5S/c1-18(2)16-21(25)17-19(3)11-14-29-22-8-6-20(7-9-22)10-13-24(4)23(26)12-15-30(5,27)28/h6-9,12,15-17H,10-11,13-14H2,1-5H3
• InChI Key: KPVAJIDSYFXVKV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₁NO₅S
• Molecular Weight: 433.60 g/mol
• Exact Mass: 433.19229426 g/mol
• Topological Polar Surface Area (TPSA): 89.10 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.50
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9730	97.30%
Caco-2	+	0.5141	51.41%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5038	50.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8840	88.40%
OATP1B3 inhibitior	+	0.9390	93.90%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9763	97.63%
P-glycoprotein inhibitior	+	0.9238	92.38%
P-glycoprotein substrate	-	0.5388	53.88%
CYP3A4 substrate	+	0.6884	68.84%
CYP2C9 substrate	-	0.7869	78.69%
CYP2D6 substrate	-	0.8587	85.87%
CYP3A4 inhibition	-	0.8250	82.50%
CYP2C9 inhibition	-	0.7003	70.03%
CYP2C19 inhibition	-	0.6632	66.32%
CYP2D6 inhibition	-	0.8685	86.85%
CYP1A2 inhibition	-	0.7467	74.67%
CYP2C8 inhibition	+	0.5343	53.43%
CYP inhibitory promiscuity	-	0.8015	80.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5762	57.62%
Carcinogenicity (trinary)	Non-required	0.6121	61.21%
Eye corrosion	-	0.9754	97.54%
Eye irritation	-	0.9546	95.46%
Skin irritation	-	0.7733	77.33%
Skin corrosion	-	0.9157	91.57%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8752	87.52%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	-	0.5824	58.24%
skin sensitisation	-	0.8179	81.79%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7686	76.86%
Acute Oral Toxicity (c)	III	0.6040	60.40%
Estrogen receptor binding	+	0.7251	72.51%
Androgen receptor binding	+	0.9393	93.93%
Thyroid receptor binding	+	0.6513	65.13%
Glucocorticoid receptor binding	+	0.7240	72.40%
Aromatase binding	+	0.5549	55.49%
PPAR gamma	+	0.6449	64.49%
Honey bee toxicity	-	0.7356	73.56%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9245	92.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.62%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.29%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.63%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.59%	99.17%
CHEMBL2039	P27338	Monoamine oxidase B	93.88%	92.51%
CHEMBL3401	O75469	Pregnane X receptor	93.45%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.71%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.66%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.59%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.97%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.55%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.45%	86.33%

Plants that contains it

• Glycosmis angustifolia

Cross-Links

• PubChem: 73048400
• LOTUS: LTS0021740
• wikiData: Q105144396