5-(2-Hydroxy-5-methylphenyl)-6-methyl-2-heptanone

Details

• Internal ID: 6b8c81bc-52eb-4bca-810f-bb3e1c07f6e3
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: 5-(2-hydroxy-5-methylphenyl)-6-methylheptan-2-one
• SMILES (Canonical): CC1=CC(=C(C=C1)O)C(CCC(=O)C)C(C)C
• SMILES (Isomeric): CC1=CC(=C(C=C1)O)C(CCC(=O)C)C(C)C
• InChI: InChI=1S/C15H22O2/c1-10(2)13(7-6-12(4)16)14-9-11(3)5-8-15(14)17/h5,8-10,13,17H,6-7H2,1-4H3
• InChI Key: UFWXDPOVAJYDEP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.81
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• 5-(2-Hydroxy-5-methylphenyl)-6-methyl-2-heptanone
• UFWXDPOVAJYDEP-UHFFFAOYSA-N
• DTXSID301234873
• 30543-91-0

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.8359	83.59%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.9032	90.32%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.9317	93.17%
OATP1B3 inhibitior	+	0.9530	95.30%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8536	85.36%
P-glycoprotein inhibitior	-	0.9734	97.34%
P-glycoprotein substrate	-	0.9002	90.02%
CYP3A4 substrate	-	0.6133	61.33%
CYP2C9 substrate	+	0.6168	61.68%
CYP2D6 substrate	-	0.6944	69.44%
CYP3A4 inhibition	-	0.8286	82.86%
CYP2C9 inhibition	-	0.7313	73.13%
CYP2C19 inhibition	-	0.7683	76.83%
CYP2D6 inhibition	-	0.7707	77.07%
CYP1A2 inhibition	+	0.8701	87.01%
CYP2C8 inhibition	-	0.9746	97.46%
CYP inhibitory promiscuity	-	0.7556	75.56%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.6822	68.22%
Carcinogenicity (trinary)	Non-required	0.7111	71.11%
Eye corrosion	-	0.7402	74.02%
Eye irritation	-	0.8290	82.90%
Skin irritation	+	0.6131	61.31%
Skin corrosion	+	0.5163	51.63%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6901	69.01%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	+	0.8177	81.77%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.6217	62.17%
Acute Oral Toxicity (c)	III	0.8252	82.52%
Estrogen receptor binding	-	0.7386	73.86%
Androgen receptor binding	-	0.5662	56.62%
Thyroid receptor binding	-	0.6362	63.62%
Glucocorticoid receptor binding	-	0.6921	69.21%
Aromatase binding	-	0.8024	80.24%
PPAR gamma	-	0.7352	73.52%
Honey bee toxicity	-	0.9436	94.36%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9413	94.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.85%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.41%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.18%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.45%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	89.95%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.87%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.14%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	87.18%	83.82%
CHEMBL4581	P52732	Kinesin-like protein 1	86.00%	93.18%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.54%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.36%	93.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.17%	97.21%

Plants that contains it

• Juniperus chinensis
• Juniperus formosana
• Litsea verticillata
• Pilocarpus riedelianus

Cross-Links

• PubChem: 11085721
• LOTUS: LTS0073411
• wikiData: Q104198173