4-[3-[2-(3,3-Dimethyloxiran-2-yl)ethyl]-3-methylpenta-1,4-dienyl]phenol

Details

• Internal ID: 530f5c39-d37e-46b6-b0ad-94f2c8e9f05c
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 4-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methylpenta-1,4-dienyl]phenol
• InChI: InChI=1S/C18H24O2/c1-5-18(4,13-11-16-17(2,3)20-16)12-10-14-6-8-15(19)9-7-14/h5-10,12,16,19H,1,11,13H2,2-4H3
• InChI Key: WHJYECILXDIKJA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₂
• Molecular Weight: 272.40 g/mol
• Exact Mass: 272.177630004 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.56
• 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	+	0.9916	99.16%
Caco-2	+	0.6959	69.59%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5888	58.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8185	81.85%
OATP1B3 inhibitior	+	0.9322	93.22%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.5540	55.40%
P-glycoprotein inhibitior	-	0.8906	89.06%
P-glycoprotein substrate	-	0.7844	78.44%
CYP3A4 substrate	+	0.5267	52.67%
CYP2C9 substrate	+	0.6007	60.07%
CYP2D6 substrate	-	0.7424	74.24%
CYP3A4 inhibition	+	0.6012	60.12%
CYP2C9 inhibition	-	0.7572	75.72%
CYP2C19 inhibition	-	0.6446	64.46%
CYP2D6 inhibition	-	0.8781	87.81%
CYP1A2 inhibition	+	0.5208	52.08%
CYP2C8 inhibition	+	0.7428	74.28%
CYP inhibitory promiscuity	-	0.7507	75.07%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7739	77.39%
Carcinogenicity (trinary)	Non-required	0.6176	61.76%
Eye corrosion	-	0.8984	89.84%
Eye irritation	-	0.9465	94.65%
Skin irritation	-	0.5143	51.43%
Skin corrosion	-	0.8131	81.31%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6488	64.88%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5053	50.53%
skin sensitisation	+	0.8040	80.40%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.5210	52.10%
Acute Oral Toxicity (c)	III	0.8251	82.51%
Estrogen receptor binding	+	0.8887	88.87%
Androgen receptor binding	+	0.7917	79.17%
Thyroid receptor binding	+	0.7803	78.03%
Glucocorticoid receptor binding	+	0.5450	54.50%
Aromatase binding	+	0.7239	72.39%
PPAR gamma	+	0.6616	66.16%
Honey bee toxicity	-	0.8227	82.27%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9427	94.27%

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	97.44%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	96.07%	98.35%
CHEMBL1951	P21397	Monoamine oxidase A	91.64%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.31%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.66%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.63%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.37%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.83%	90.93%
CHEMBL206	P03372	Estrogen receptor alpha	87.20%	97.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.91%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.28%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.85%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.69%	97.09%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.64%	89.67%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.50%	97.25%

Plants that contains it

• Cullen corylifolium

Cross-Links

• PubChem: 85177868
• LOTUS: LTS0039723
• wikiData: Q105305375