4-[2-(4-Hydroxy-2,3,5,6-tetramethylphenyl)ethyl]-2,3,5,6-tetramethylphenol

Details

• Internal ID: e909f877-e45f-475f-b4f2-42d0eef245bf
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 4-[2-(4-hydroxy-2,3,5,6-tetramethylphenyl)ethyl]-2,3,5,6-tetramethylphenol
• SMILES (Canonical): CC1=C(C(=C(C(=C1CCC2=C(C(=C(C(=C2C)C)O)C)C)C)C)O)C
• SMILES (Isomeric): CC1=C(C(=C(C(=C1CCC2=C(C(=C(C(=C2C)C)O)C)C)C)C)O)C
• InChI: InChI=1S/C22H30O2/c1-11-15(5)21(23)16(6)12(2)19(11)9-10-20-13(3)17(7)22(24)18(8)14(20)4/h23-24H,9-10H2,1-8H3
• InChI Key: WWQHGOVPEGRHPG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₂
• Molecular Weight: 326.50 g/mol
• Exact Mass: 326.224580195 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 5.35
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.8413	84.13%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8785	87.85%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.7785	77.85%
OATP1B3 inhibitior	+	0.8393	83.93%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7384	73.84%
P-glycoprotein inhibitior	-	0.8350	83.50%
P-glycoprotein substrate	-	0.9648	96.48%
CYP3A4 substrate	-	0.7174	71.74%
CYP2C9 substrate	-	0.7842	78.42%
CYP2D6 substrate	+	0.4159	41.59%
CYP3A4 inhibition	-	0.8261	82.61%
CYP2C9 inhibition	+	0.5159	51.59%
CYP2C19 inhibition	+	0.6962	69.62%
CYP2D6 inhibition	-	0.7638	76.38%
CYP1A2 inhibition	+	0.7036	70.36%
CYP2C8 inhibition	-	0.9406	94.06%
CYP inhibitory promiscuity	+	0.7512	75.12%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6122	61.22%
Carcinogenicity (trinary)	Non-required	0.6119	61.19%
Eye corrosion	-	0.9304	93.04%
Eye irritation	+	0.9482	94.82%
Skin irritation	-	0.7262	72.62%
Skin corrosion	-	0.7316	73.16%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3809	38.09%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.6729	67.29%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.7559	75.59%
Acute Oral Toxicity (c)	III	0.8118	81.18%
Estrogen receptor binding	+	0.6605	66.05%
Androgen receptor binding	+	0.5342	53.42%
Thyroid receptor binding	+	0.5656	56.56%
Glucocorticoid receptor binding	+	0.5515	55.15%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6515	65.15%
Honey bee toxicity	-	0.9820	98.20%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9744	97.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	83.44%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.96%	83.57%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.99%	91.11%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	81.74%	91.79%

Plants that contains it

• Angelica pubescens

Cross-Links

• PubChem: 5319610
• NPASS: NPC252144