1-(3,5-Dihydroxyphenyl)nonan-1-one

Details

• Internal ID: 830e126f-75f3-461d-83ac-7236efe9e70a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-(3,5-dihydroxyphenyl)nonan-1-one
• SMILES (Canonical): CCCCCCCCC(=O)C1=CC(=CC(=C1)O)O
• SMILES (Isomeric): CCCCCCCCC(=O)C1=CC(=CC(=C1)O)O
• InChI: InChI=1S/C15H22O3/c1-2-3-4-5-6-7-8-15(18)12-9-13(16)11-14(17)10-12/h9-11,16-17H,2-8H2,1H3
• InChI Key: JMZDDMHWIVWMCV-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.03
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

• 1-(3,5-dihydroxyphenyl)nonan-1-one
• 1-(3,5-Dihydroxyphenyl)nonan-1'-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.7889	78.89%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7035	70.35%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.8385	83.85%
OATP1B3 inhibitior	+	0.9557	95.57%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7930	79.30%
P-glycoprotein inhibitior	-	0.9462	94.62%
P-glycoprotein substrate	-	0.8592	85.92%
CYP3A4 substrate	-	0.6414	64.14%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7329	73.29%
CYP3A4 inhibition	+	0.7543	75.43%
CYP2C9 inhibition	-	0.6602	66.02%
CYP2C19 inhibition	-	0.5339	53.39%
CYP2D6 inhibition	-	0.8222	82.22%
CYP1A2 inhibition	+	0.5867	58.67%
CYP2C8 inhibition	-	0.7313	73.13%
CYP inhibitory promiscuity	-	0.6733	67.33%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7934	79.34%
Carcinogenicity (trinary)	Non-required	0.7245	72.45%
Eye corrosion	-	0.8322	83.22%
Eye irritation	+	0.8829	88.29%
Skin irritation	+	0.5800	58.00%
Skin corrosion	-	0.6470	64.70%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4437	44.37%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.6067	60.67%
skin sensitisation	+	0.5165	51.65%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.5796	57.96%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.4764	47.64%
Acute Oral Toxicity (c)	III	0.7471	74.71%
Estrogen receptor binding	+	0.5830	58.30%
Androgen receptor binding	-	0.5985	59.85%
Thyroid receptor binding	-	0.5194	51.94%
Glucocorticoid receptor binding	-	0.6347	63.47%
Aromatase binding	-	0.5545	55.45%
PPAR gamma	+	0.9061	90.61%
Honey bee toxicity	-	0.9948	99.48%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.8038	80.38%
Fish aquatic toxicity	+	0.9695	96.95%

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	97.36%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.72%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.41%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	93.90%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.29%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.83%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.67%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.77%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	83.65%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.54%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.70%	96.95%

Plants that contains it

• Actaea simplex
• Bacopa monnieri
• Buddleja asiatica
• Euphorbia tithymaloides
• Eutrema japonicum
• Rugelia nudicaulis
• Selenicereus undatus
• Sibiraea angustata
• Verbesina gigantea

Cross-Links

• PubChem: 49778007
• LOTUS: LTS0194741
• wikiData: Q104167922