Alcalinaphenol F

Details

• Internal ID: 972bbbfa-8205-4e85-85c0-457ce9d1e9b8
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 3-bromo-2-(hydroxymethyl)-4,5,6-trimethoxyphenol
• InChI: InChI=1S/C10H13BrO5/c1-14-8-6(11)5(4-12)7(13)9(15-2)10(8)16-3/h12-13H,4H2,1-3H3
• InChI Key: XMOUUBJGOKHMTB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₃BrO₅
• Molecular Weight: 293.11 g/mol
• Exact Mass: 291.99464 g/mol
• Topological Polar Surface Area (TPSA): 68.20 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.67
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• 920008-56-6
• Alcalinaphenol F
• DTXSID60582716

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9292	92.92%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7224	72.24%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.8369	83.69%
OATP1B3 inhibitior	+	0.9263	92.63%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8423	84.23%
P-glycoprotein inhibitior	-	0.9207	92.07%
P-glycoprotein substrate	-	0.9500	95.00%
CYP3A4 substrate	-	0.6258	62.58%
CYP2C9 substrate	-	0.8008	80.08%
CYP2D6 substrate	-	0.6601	66.01%
CYP3A4 inhibition	-	0.7137	71.37%
CYP2C9 inhibition	-	0.6935	69.35%
CYP2C19 inhibition	-	0.6460	64.60%
CYP2D6 inhibition	-	0.9152	91.52%
CYP1A2 inhibition	-	0.5874	58.74%
CYP2C8 inhibition	-	0.7978	79.78%
CYP inhibitory promiscuity	-	0.5305	53.05%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7843	78.43%
Carcinogenicity (trinary)	Non-required	0.6238	62.38%
Eye corrosion	-	0.9476	94.76%
Eye irritation	+	0.9268	92.68%
Skin irritation	-	0.7237	72.37%
Skin corrosion	-	0.9356	93.56%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5934	59.34%
Micronuclear	-	0.6892	68.92%
Hepatotoxicity	-	0.5466	54.66%
skin sensitisation	-	0.5953	59.53%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.8460	84.60%
Acute Oral Toxicity (c)	III	0.6268	62.68%
Estrogen receptor binding	+	0.6567	65.67%
Androgen receptor binding	-	0.6977	69.77%
Thyroid receptor binding	-	0.5810	58.10%
Glucocorticoid receptor binding	-	0.6314	63.14%
Aromatase binding	-	0.7628	76.28%
PPAR gamma	-	0.6607	66.07%
Honey bee toxicity	-	0.9591	95.91%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.8555	85.55%

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	95.25%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.72%	93.99%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.31%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.15%	94.00%
CHEMBL2885	P07451	Carbonic anhydrase III	82.09%	87.45%
CHEMBL2581	P07339	Cathepsin D	81.69%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.79%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16099549
• LOTUS: LTS0184851
• wikiData: Q82474215