6-(2-Hydroxy-5-methylphenyl)-6-methylheptan-2-one

Details

• Internal ID: 760e9fa3-d302-4833-8187-9ec21a204e98
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: 6-(2-hydroxy-5-methylphenyl)-6-methylheptan-2-one
• SMILES (Canonical): CC1=CC(=C(C=C1)O)C(C)(C)CCCC(=O)C
• SMILES (Isomeric): CC1=CC(=C(C=C1)O)C(C)(C)CCCC(=O)C
• InChI: InChI=1S/C15H22O2/c1-11-7-8-14(17)13(10-11)15(3,4)9-5-6-12(2)16/h7-8,10,17H,5-6,9H2,1-4H3
• InChI Key: VZVGQRFGIWZPQC-UHFFFAOYSA-N
• Popularity: 0 references 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: 3.60
• Atomic LogP (AlogP): 3.74
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.9618	96.18%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8988	89.88%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9321	93.21%
OATP1B3 inhibitior	+	0.9584	95.84%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6803	68.03%
P-glycoprotein inhibitior	-	0.9651	96.51%
P-glycoprotein substrate	-	0.9107	91.07%
CYP3A4 substrate	-	0.6182	61.82%
CYP2C9 substrate	-	0.7433	74.33%
CYP2D6 substrate	-	0.7171	71.71%
CYP3A4 inhibition	-	0.7357	73.57%
CYP2C9 inhibition	-	0.6914	69.14%
CYP2C19 inhibition	-	0.8592	85.92%
CYP2D6 inhibition	-	0.7457	74.57%
CYP1A2 inhibition	+	0.8192	81.92%
CYP2C8 inhibition	-	0.8570	85.70%
CYP inhibitory promiscuity	-	0.7896	78.96%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7022	70.22%
Carcinogenicity (trinary)	Non-required	0.6664	66.64%
Eye corrosion	-	0.8016	80.16%
Eye irritation	+	0.7640	76.40%
Skin irritation	+	0.6351	63.51%
Skin corrosion	-	0.7808	78.08%
Ames mutagenesis	-	0.8237	82.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4037	40.37%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	+	0.7687	76.87%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.7159	71.59%
Acute Oral Toxicity (c)	III	0.8493	84.93%
Estrogen receptor binding	-	0.6470	64.70%
Androgen receptor binding	+	0.5216	52.16%
Thyroid receptor binding	+	0.5455	54.55%
Glucocorticoid receptor binding	-	0.7443	74.43%
Aromatase binding	-	0.7985	79.85%
PPAR gamma	-	0.6812	68.12%
Honey bee toxicity	-	0.9777	97.77%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9392	93.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.31%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.28%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.20%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.88%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.79%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.47%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.13%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.58%	86.33%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.90%	90.93%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.42%	99.15%
CHEMBL4581	P52732	Kinesin-like protein 1	80.23%	93.18%

Plants that contains it

• Cedrus deodara

Cross-Links

• PubChem: 13855300
• LOTUS: LTS0061476
• wikiData: Q105300010