8-Hydroxy-5-propan-2-ylnon-6-en-2-one

Details

• Internal ID: 9b82863a-c388-4b0b-bfe6-d1eddefc5e7b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 8-hydroxy-5-propan-2-ylnon-6-en-2-one
• SMILES (Canonical): CC(C)C(CCC(=O)C)C=CC(C)O
• SMILES (Isomeric): CC(C)C(CCC(=O)C)C=CC(C)O
• InChI: InChI=1S/C12H22O2/c1-9(2)12(7-5-10(3)13)8-6-11(4)14/h5,7,9-10,12-13H,6,8H2,1-4H3
• InChI Key: MMJZHIMAVCJPFS-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: 1.90
• Atomic LogP (AlogP): 2.56
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.6557	65.57%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.4654	46.54%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.9369	93.69%
OATP1B3 inhibitior	+	0.9258	92.58%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8720	87.20%
P-glycoprotein inhibitior	-	0.9783	97.83%
P-glycoprotein substrate	-	0.9204	92.04%
CYP3A4 substrate	-	0.6383	63.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8024	80.24%
CYP3A4 inhibition	-	0.9178	91.78%
CYP2C9 inhibition	-	0.9448	94.48%
CYP2C19 inhibition	-	0.9234	92.34%
CYP2D6 inhibition	-	0.9512	95.12%
CYP1A2 inhibition	-	0.6120	61.20%
CYP2C8 inhibition	-	0.9883	98.83%
CYP inhibitory promiscuity	-	0.9235	92.35%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5100	51.00%
Carcinogenicity (trinary)	Non-required	0.7429	74.29%
Eye corrosion	+	0.9277	92.77%
Eye irritation	+	0.5799	57.99%
Skin irritation	+	0.8565	85.65%
Skin corrosion	-	0.7556	75.56%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5731	57.31%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5341	53.41%
skin sensitisation	+	0.9021	90.21%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.9111	91.11%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.5818	58.18%
Acute Oral Toxicity (c)	III	0.9151	91.51%
Estrogen receptor binding	-	0.9049	90.49%
Androgen receptor binding	-	0.9450	94.50%
Thyroid receptor binding	-	0.7281	72.81%
Glucocorticoid receptor binding	-	0.6844	68.44%
Aromatase binding	-	0.9529	95.29%
PPAR gamma	-	0.9256	92.56%
Honey bee toxicity	-	0.8825	88.25%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	-	0.5154	51.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	95.06%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.95%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.83%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.31%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.66%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.00%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.28%	89.34%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.20%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.99%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.95%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.49%	96.00%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 54079957
• LOTUS: LTS0005616
• wikiData: Q105167826