11-Hydroxydodec-5-en-2-one

Details

• Internal ID: 3dde0ec8-dc9f-4849-8869-ca5bc80baa0d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 11-hydroxydodec-5-en-2-one
• SMILES (Canonical): CC(CCCCC=CCCC(=O)C)O
• SMILES (Isomeric): CC(CCCCC=CCCC(=O)C)O
• InChI: InChI=1S/C12H22O2/c1-11(13)9-7-5-3-4-6-8-10-12(2)14/h3,5,12,14H,4,6-10H2,1-2H3
• InChI Key: OBWKBNXEXLTTJV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₂
• Molecular Weight: 198.30 g/mol
• Exact Mass: 198.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.85
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.7722	77.22%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6281	62.81%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.8983	89.83%
OATP1B3 inhibitior	+	0.8474	84.74%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.5930	59.30%
P-glycoprotein inhibitior	-	0.9821	98.21%
P-glycoprotein substrate	-	0.9102	91.02%
CYP3A4 substrate	-	0.5869	58.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7877	78.77%
CYP3A4 inhibition	-	0.9303	93.03%
CYP2C9 inhibition	-	0.9209	92.09%
CYP2C19 inhibition	-	0.9392	93.92%
CYP2D6 inhibition	-	0.9445	94.45%
CYP1A2 inhibition	+	0.7250	72.50%
CYP2C8 inhibition	-	0.9873	98.73%
CYP inhibitory promiscuity	-	0.9060	90.60%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.7493	74.93%
Eye corrosion	+	0.8564	85.64%
Eye irritation	+	0.8849	88.49%
Skin irritation	+	0.6376	63.76%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6104	61.04%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6841	68.41%
skin sensitisation	+	0.9269	92.69%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.7438	74.38%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.6328	63.28%
Acute Oral Toxicity (c)	III	0.7835	78.35%
Estrogen receptor binding	-	0.9279	92.79%
Androgen receptor binding	-	0.9286	92.86%
Thyroid receptor binding	-	0.7309	73.09%
Glucocorticoid receptor binding	-	0.7028	70.28%
Aromatase binding	-	0.8803	88.03%
PPAR gamma	-	0.5793	57.93%
Honey bee toxicity	-	0.9492	94.92%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.8412	84.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	94.20%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.84%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.19%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.21%	96.47%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.19%	97.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.02%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.47%	95.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.19%	97.21%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.33%	98.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.95%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	82.62%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.74%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.06%	89.34%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.29%	94.33%

Plants that contains it

• Ixora finlaysoniana

Cross-Links

• PubChem: 162958574
• LOTUS: LTS0196964
• wikiData: Q105189189