Streptenol E

Details

• Internal ID: 188898dc-3dd3-4ddd-a8a1-abbcd025e03e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Beta-hydroxy ketones
• IUPAC Name: N-[(E)-3-hydroxy-5-oxodec-8-enyl]acetamide
• SMILES (Canonical): CC=CCCC(=O)CC(CCNC(=O)C)O
• SMILES (Isomeric): C/C=C/CCC(=O)CC(CCNC(=O)C)O
• InChI: InChI=1S/C12H21NO3/c1-3-4-5-6-11(15)9-12(16)7-8-13-10(2)14/h3-4,12,16H,5-9H2,1-2H3,(H,13,14)/b4-3+
• InChI Key: XFSIAYMJZYMMLV-ONEGZZNKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₁NO₃
• Molecular Weight: 227.30 g/mol
• Exact Mass: 227.15214353 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 1.19
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9008	90.08%
Caco-2	-	0.5793	57.93%
Blood Brain Barrier	+	0.6580	65.80%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8597	85.97%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.8636	86.36%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7088	70.88%
BSEP inhibitior	-	0.7215	72.15%
P-glycoprotein inhibitior	-	0.9771	97.71%
P-glycoprotein substrate	-	0.5353	53.53%
CYP3A4 substrate	-	0.5348	53.48%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8417	84.17%
CYP3A4 inhibition	-	0.9440	94.40%
CYP2C9 inhibition	-	0.7879	78.79%
CYP2C19 inhibition	-	0.9252	92.52%
CYP2D6 inhibition	-	0.7901	79.01%
CYP1A2 inhibition	-	0.7475	74.75%
CYP2C8 inhibition	-	0.9796	97.96%
CYP inhibitory promiscuity	-	0.9204	92.04%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6844	68.44%
Eye corrosion	-	0.9734	97.34%
Eye irritation	-	0.8549	85.49%
Skin irritation	-	0.8336	83.36%
Skin corrosion	-	0.9742	97.42%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4686	46.86%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.9331	93.31%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.8517	85.17%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.5192	51.92%
Acute Oral Toxicity (c)	IV	0.5122	51.22%
Estrogen receptor binding	-	0.6908	69.08%
Androgen receptor binding	-	0.8458	84.58%
Thyroid receptor binding	-	0.6198	61.98%
Glucocorticoid receptor binding	-	0.4742	47.42%
Aromatase binding	-	0.9083	90.83%
PPAR gamma	-	0.6081	60.81%
Honey bee toxicity	-	0.9118	91.18%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.6669	66.69%

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	94.74%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.59%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.73%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.22%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.15%	89.34%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.59%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	85.53%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.06%	94.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.94%	97.21%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.70%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.67%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.13%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.02%	89.50%
CHEMBL255	P29275	Adenosine A2b receptor	81.87%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10609345
• LOTUS: LTS0131609
• wikiData: Q77383320