9-Hydroxy-9-[3-(hydroxymethyl)oxiran-2-yl]non-7-en-4-one

Details

• Internal ID: d8f89166-5c32-4eec-9853-912869e6df37
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 9-hydroxy-9-[3-(hydroxymethyl)oxiran-2-yl]non-7-en-4-one
• SMILES (Canonical): CCCC(=O)CCC=CC(C1C(O1)CO)O
• SMILES (Isomeric): CCCC(=O)CCC=CC(C1C(O1)CO)O
• InChI: InChI=1S/C12H20O4/c1-2-5-9(14)6-3-4-7-10(15)12-11(8-13)16-12/h4,7,10-13,15H,2-3,5-6,8H2,1H3
• InChI Key: PQVKXVOYEJFIAJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₄
• Molecular Weight: 228.28 g/mol
• Exact Mass: 228.13615911 g/mol
• Topological Polar Surface Area (TPSA): 70.10 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.81
• H-Bond Acceptor: 4
• 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	+	0.8710	87.10%
Caco-2	-	0.5293	52.93%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6717	67.17%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.8397	83.97%
OATP1B3 inhibitior	+	0.9460	94.60%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.7314	73.14%
BSEP inhibitior	-	0.8477	84.77%
P-glycoprotein inhibitior	-	0.9629	96.29%
P-glycoprotein substrate	-	0.9121	91.21%
CYP3A4 substrate	-	0.5527	55.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8163	81.63%
CYP3A4 inhibition	-	0.8090	80.90%
CYP2C9 inhibition	-	0.8200	82.00%
CYP2C19 inhibition	-	0.7466	74.66%
CYP2D6 inhibition	-	0.8956	89.56%
CYP1A2 inhibition	-	0.7206	72.06%
CYP2C8 inhibition	-	0.9310	93.10%
CYP inhibitory promiscuity	-	0.8220	82.20%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6752	67.52%
Eye corrosion	-	0.9563	95.63%
Eye irritation	-	0.9183	91.83%
Skin irritation	-	0.5581	55.81%
Skin corrosion	-	0.9367	93.67%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6716	67.16%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.7122	71.22%
skin sensitisation	-	0.7201	72.01%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.6960	69.60%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.5510	55.10%
Acute Oral Toxicity (c)	III	0.7099	70.99%
Estrogen receptor binding	-	0.7047	70.47%
Androgen receptor binding	-	0.8885	88.85%
Thyroid receptor binding	-	0.6658	66.58%
Glucocorticoid receptor binding	+	0.5560	55.60%
Aromatase binding	-	0.7081	70.81%
PPAR gamma	-	0.7325	73.25%
Honey bee toxicity	-	0.9036	90.36%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.7309	73.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.07%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.03%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.73%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.62%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.57%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.57%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.02%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	84.88%	91.19%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.29%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	82.64%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.40%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.03%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73240765
• LOTUS: LTS0237360
• wikiData: Q104195256