N-[[6-(4,5-dimethyl-7-oxohepta-3,5-dienyl)-3-hydroxy-5-methyloxan-2-yl]methyl]acetamide

Details

• Internal ID: a9f3c8b2-8884-470c-8db6-3417661eac81
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
• IUPAC Name: N-[[6-(4,5-dimethyl-7-oxohepta-3,5-dienyl)-3-hydroxy-5-methyloxan-2-yl]methyl]acetamide
• InChI: InChI=1S/C18H29NO4/c1-12(13(2)8-9-20)6-5-7-17-14(3)10-16(22)18(23-17)11-19-15(4)21/h6,8-9,14,16-18,22H,5,7,10-11H2,1-4H3,(H,19,21)
• InChI Key: SFLJQCLAPBTFNR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₉NO₄
• Molecular Weight: 323.40 g/mol
• Exact Mass: 323.20965841 g/mol
• Topological Polar Surface Area (TPSA): 75.60 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4592	45.92%
Caco-2	+	0.7038	70.38%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7928	79.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8515	85.15%
OATP1B3 inhibitior	+	0.9346	93.46%
MATE1 inhibitior	-	0.8454	84.54%
OCT2 inhibitior	-	0.7067	70.67%
BSEP inhibitior	+	0.6487	64.87%
P-glycoprotein inhibitior	-	0.6533	65.33%
P-glycoprotein substrate	-	0.6021	60.21%
CYP3A4 substrate	+	0.5753	57.53%
CYP2C9 substrate	-	0.5924	59.24%
CYP2D6 substrate	-	0.8771	87.71%
CYP3A4 inhibition	-	0.8396	83.96%
CYP2C9 inhibition	-	0.8566	85.66%
CYP2C19 inhibition	-	0.8024	80.24%
CYP2D6 inhibition	-	0.9038	90.38%
CYP1A2 inhibition	-	0.8919	89.19%
CYP2C8 inhibition	-	0.8767	87.67%
CYP inhibitory promiscuity	-	0.9367	93.67%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6606	66.06%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9899	98.99%
Skin irritation	-	0.7325	73.25%
Skin corrosion	-	0.9435	94.35%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7501	75.01%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.6627	66.27%
skin sensitisation	-	0.8568	85.68%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7962	79.62%
Acute Oral Toxicity (c)	III	0.6459	64.59%
Estrogen receptor binding	+	0.6822	68.22%
Androgen receptor binding	-	0.7051	70.51%
Thyroid receptor binding	+	0.6387	63.87%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6621	66.21%
PPAR gamma	-	0.4905	49.05%
Honey bee toxicity	-	0.8580	85.80%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.4239	42.39%

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	96.50%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.78%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.67%	97.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.21%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.80%	89.34%
CHEMBL340	P08684	Cytochrome P450 3A4	88.15%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.57%	94.33%
CHEMBL2581	P07339	Cathepsin D	86.46%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.37%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	85.08%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.54%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.48%	95.56%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.46%	95.71%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.01%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74403986
• LOTUS: LTS0022119
• wikiData: Q105251828