3,4,5-Trimethoxy-2-(2-methylprop-1-enyl)phenol

Details

• Internal ID: de78286a-c4a7-4a6d-80e1-d3328701cd87
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 3,4,5-trimethoxy-2-(2-methylprop-1-enyl)phenol
• InChI: InChI=1S/C13H18O4/c1-8(2)6-9-10(14)7-11(15-3)13(17-5)12(9)16-4/h6-7,14H,1-5H3
• InChI Key: WFAJYEPIRPEAOT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₄
• Molecular Weight: 238.28 g/mol
• Exact Mass: 238.12050905 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 4
• 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	+	0.9914	99.14%
Caco-2	+	0.6816	68.16%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7749	77.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9279	92.79%
OATP1B3 inhibitior	+	0.9737	97.37%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7139	71.39%
P-glycoprotein inhibitior	-	0.9240	92.40%
P-glycoprotein substrate	-	0.9417	94.17%
CYP3A4 substrate	-	0.6118	61.18%
CYP2C9 substrate	-	0.5824	58.24%
CYP2D6 substrate	-	0.6643	66.43%
CYP3A4 inhibition	-	0.6237	62.37%
CYP2C9 inhibition	-	0.8183	81.83%
CYP2C19 inhibition	+	0.6210	62.10%
CYP2D6 inhibition	-	0.9079	90.79%
CYP1A2 inhibition	+	0.5257	52.57%
CYP2C8 inhibition	-	0.7592	75.92%
CYP inhibitory promiscuity	+	0.6001	60.01%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7721	77.21%
Carcinogenicity (trinary)	Non-required	0.6600	66.00%
Eye corrosion	-	0.8888	88.88%
Eye irritation	+	0.9869	98.69%
Skin irritation	-	0.6041	60.41%
Skin corrosion	-	0.9467	94.67%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.5626	56.26%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.4808	48.08%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.6702	67.02%
Acute Oral Toxicity (c)	III	0.6317	63.17%
Estrogen receptor binding	+	0.7243	72.43%
Androgen receptor binding	-	0.6915	69.15%
Thyroid receptor binding	-	0.4880	48.80%
Glucocorticoid receptor binding	-	0.6229	62.29%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6086	60.86%
Honey bee toxicity	-	0.8738	87.38%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9572	95.72%

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	95.22%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.44%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.82%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	87.32%	98.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.32%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.70%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.64%	96.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.32%	94.75%
CHEMBL2535	P11166	Glucose transporter	81.65%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	80.71%	94.73%

Plants that contains it

• Helichrysum drakensbergense

Cross-Links

• PubChem: 163086880
• LOTUS: LTS0111867
• wikiData: Q105303735