6-(4-Hydroxyphenyl)-2-methylhept-2-en-4-one

Details

• Internal ID: c0f8dcb1-55ef-441e-8737-07eb2b8dee27
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 6-(4-hydroxyphenyl)-2-methylhept-2-en-4-one
• SMILES (Canonical): CC(CC(=O)C=C(C)C)C1=CC=C(C=C1)O
• SMILES (Isomeric): CC(CC(=O)C=C(C)C)C1=CC=C(C=C1)O
• InChI: InChI=1S/C14H18O2/c1-10(2)8-14(16)9-11(3)12-4-6-13(15)7-5-12/h4-8,11,15H,9H2,1-3H3
• InChI Key: RZVCQJQLFCDMIQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₂
• Molecular Weight: 218.29 g/mol
• Exact Mass: 218.130679813 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.42
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8563	85.63%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7915	79.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8392	83.92%
OATP1B3 inhibitior	+	0.9427	94.27%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7049	70.49%
P-glycoprotein inhibitior	-	0.9828	98.28%
P-glycoprotein substrate	-	0.8644	86.44%
CYP3A4 substrate	-	0.6642	66.42%
CYP2C9 substrate	-	0.7707	77.07%
CYP2D6 substrate	-	0.8340	83.40%
CYP3A4 inhibition	-	0.5428	54.28%
CYP2C9 inhibition	-	0.7825	78.25%
CYP2C19 inhibition	-	0.6397	63.97%
CYP2D6 inhibition	-	0.8674	86.74%
CYP1A2 inhibition	+	0.5207	52.07%
CYP2C8 inhibition	-	0.9399	93.99%
CYP inhibitory promiscuity	-	0.6094	60.94%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5732	57.32%
Carcinogenicity (trinary)	Non-required	0.5928	59.28%
Eye corrosion	-	0.8697	86.97%
Eye irritation	+	0.7476	74.76%
Skin irritation	-	0.5630	56.30%
Skin corrosion	-	0.8783	87.83%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6056	60.56%
Micronuclear	-	0.7741	77.41%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	+	0.9462	94.62%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.5721	57.21%
Acute Oral Toxicity (c)	III	0.8164	81.64%
Estrogen receptor binding	-	0.8509	85.09%
Androgen receptor binding	+	0.6525	65.25%
Thyroid receptor binding	-	0.5848	58.48%
Glucocorticoid receptor binding	-	0.5259	52.59%
Aromatase binding	-	0.7087	70.87%
PPAR gamma	-	0.5388	53.88%
Honey bee toxicity	-	0.9291	92.91%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.9447	94.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.95%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.61%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.11%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.63%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	90.88%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.84%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.57%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.21%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.16%	89.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.85%	93.10%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.57%	95.89%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.70%	85.00%
CHEMBL4208	P20618	Proteasome component C5	80.57%	90.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.28%	83.10%

Plants that contains it

• Curcuma longa

Cross-Links

• PubChem: 56654010
• LOTUS: LTS0258939
• wikiData: Q105248629