3,4,5-trimethoxy-2-[(1R)-1-methoxy-2-methylpropyl]phenol

Details

• Internal ID: 339206e2-8bb7-4ee2-a737-38c3ccfb772d
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 3,4,5-trimethoxy-2-[(1R)-1-methoxy-2-methylpropyl]phenol
• InChI: InChI=1S/C14H22O5/c1-8(2)12(17-4)11-9(15)7-10(16-3)13(18-5)14(11)19-6/h7-8,12,15H,1-6H3/t12-/m1/s1
• InChI Key: NRAQAVITKFNEOG-GFCCVEGCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₅
• Molecular Weight: 270.32 g/mol
• Exact Mass: 270.14672380 g/mol
• Topological Polar Surface Area (TPSA): 57.20 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.76
• H-Bond Acceptor: 5
• 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	+	0.9849	98.49%
Caco-2	+	0.7612	76.12%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8623	86.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9195	91.95%
OATP1B3 inhibitior	+	0.9691	96.91%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9094	90.94%
P-glycoprotein inhibitior	-	0.8849	88.49%
P-glycoprotein substrate	-	0.8904	89.04%
CYP3A4 substrate	-	0.6161	61.61%
CYP2C9 substrate	-	0.7226	72.26%
CYP2D6 substrate	+	0.3712	37.12%
CYP3A4 inhibition	-	0.8560	85.60%
CYP2C9 inhibition	-	0.9654	96.54%
CYP2C19 inhibition	-	0.7668	76.68%
CYP2D6 inhibition	-	0.9262	92.62%
CYP1A2 inhibition	-	0.6515	65.15%
CYP2C8 inhibition	-	0.8301	83.01%
CYP inhibitory promiscuity	-	0.7838	78.38%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7550	75.50%
Carcinogenicity (trinary)	Non-required	0.6413	64.13%
Eye corrosion	-	0.5645	56.45%
Eye irritation	-	0.4789	47.89%
Skin irritation	-	0.5592	55.92%
Skin corrosion	-	0.8979	89.79%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4614	46.14%
Micronuclear	-	0.6826	68.26%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.6879	68.79%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	-	0.6607	66.07%
Acute Oral Toxicity (c)	III	0.7114	71.14%
Estrogen receptor binding	+	0.6119	61.19%
Androgen receptor binding	-	0.6491	64.91%
Thyroid receptor binding	+	0.7263	72.63%
Glucocorticoid receptor binding	-	0.5494	54.94%
Aromatase binding	-	0.5826	58.26%
PPAR gamma	+	0.7285	72.85%
Honey bee toxicity	-	0.8733	87.33%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5249	52.49%
Fish aquatic toxicity	+	0.8468	84.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.16%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.39%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.45%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.07%	99.17%
CHEMBL2535	P11166	Glucose transporter	86.05%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.47%	94.45%
CHEMBL4208	P20618	Proteasome component C5	85.02%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.72%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.66%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.61%	89.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.18%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.73%	95.56%

Plants that contains it

• Helichrysum drakensbergense

Cross-Links

• PubChem: 162850077
• LOTUS: LTS0237784
• wikiData: Q105184245