(E,8S)-8-hydroxy-3-methylnon-2-en-4-one

Details

• Internal ID: 5999c517-57e1-4812-b515-d3025774e80b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (E,8S)-8-hydroxy-3-methylnon-2-en-4-one
• SMILES (Canonical): CC=C(C)C(=O)CCCC(C)O
• SMILES (Isomeric): C/C=C(\C)/C(=O)CCC[C@H](C)O
• InChI: InChI=1S/C10H18O2/c1-4-8(2)10(12)7-5-6-9(3)11/h4,9,11H,5-7H2,1-3H3/b8-4+/t9-/m0/s1
• InChI Key: TYDFAQBVUJWLCN-SGDMMICCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.9122	91.22%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4514	45.14%
OATP2B1 inhibitior	-	0.8473	84.73%
OATP1B1 inhibitior	+	0.9205	92.05%
OATP1B3 inhibitior	+	0.9311	93.11%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8942	89.42%
P-glycoprotein inhibitior	-	0.9902	99.02%
P-glycoprotein substrate	-	0.9312	93.12%
CYP3A4 substrate	-	0.6286	62.86%
CYP2C9 substrate	-	0.7791	77.91%
CYP2D6 substrate	-	0.8454	84.54%
CYP3A4 inhibition	-	0.8853	88.53%
CYP2C9 inhibition	-	0.9077	90.77%
CYP2C19 inhibition	-	0.8813	88.13%
CYP2D6 inhibition	-	0.9180	91.80%
CYP1A2 inhibition	-	0.6380	63.80%
CYP2C8 inhibition	-	0.9906	99.06%
CYP inhibitory promiscuity	-	0.7995	79.95%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.6709	67.09%
Eye corrosion	+	0.4539	45.39%
Eye irritation	+	0.6297	62.97%
Skin irritation	+	0.7247	72.47%
Skin corrosion	-	0.6268	62.68%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5271	52.71%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5341	53.41%
skin sensitisation	+	0.8181	81.81%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.8362	83.62%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.4883	48.83%
Acute Oral Toxicity (c)	III	0.8098	80.98%
Estrogen receptor binding	-	0.9451	94.51%
Androgen receptor binding	-	0.9093	90.93%
Thyroid receptor binding	-	0.7367	73.67%
Glucocorticoid receptor binding	-	0.7760	77.60%
Aromatase binding	-	0.8690	86.90%
PPAR gamma	-	0.8973	89.73%
Honey bee toxicity	-	0.9003	90.03%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.4724	47.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.45%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.25%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.57%	99.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.19%	98.75%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.18%	97.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.00%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	83.83%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.80%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.79%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.37%	93.56%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.12%	91.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.80%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.73%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.28%	97.21%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 163001732
• LOTUS: LTS0271263
• wikiData: Q105267259