7-Bromo-2-(4-hydroxy-4-methylpentyl)-2-methylchromen-6-ol

Details

• Internal ID: bde6a456-6d3a-459b-be05-c4631de5a0c8
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: 7-bromo-2-(4-hydroxy-4-methylpentyl)-2-methylchromen-6-ol
• InChI: InChI=1S/C16H21BrO3/c1-15(2,19)6-4-7-16(3)8-5-11-9-13(18)12(17)10-14(11)20-16/h5,8-10,18-19H,4,6-7H2,1-3H3
• InChI Key: MPJOAYLECXTNDV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₁BrO₃
• Molecular Weight: 341.24 g/mol
• Exact Mass: 340.06741 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.26
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	+	0.8167	81.67%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5971	59.71%
OATP2B1 inhibitior	-	0.8619	86.19%
OATP1B1 inhibitior	+	0.8609	86.09%
OATP1B3 inhibitior	+	0.9490	94.90%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7088	70.88%
P-glycoprotein inhibitior	-	0.9499	94.99%
P-glycoprotein substrate	-	0.6674	66.74%
CYP3A4 substrate	+	0.5585	55.85%
CYP2C9 substrate	-	0.6085	60.85%
CYP2D6 substrate	-	0.6724	67.24%
CYP3A4 inhibition	-	0.6435	64.35%
CYP2C9 inhibition	-	0.5696	56.96%
CYP2C19 inhibition	-	0.7390	73.90%
CYP2D6 inhibition	-	0.8614	86.14%
CYP1A2 inhibition	-	0.6433	64.33%
CYP2C8 inhibition	+	0.6256	62.56%
CYP inhibitory promiscuity	+	0.6269	62.69%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8382	83.82%
Carcinogenicity (trinary)	Non-required	0.5629	56.29%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.7793	77.93%
Skin irritation	-	0.7011	70.11%
Skin corrosion	-	0.8976	89.76%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4756	47.56%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.6676	66.76%
skin sensitisation	-	0.7059	70.59%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.8120	81.20%
Acute Oral Toxicity (c)	III	0.5869	58.69%
Estrogen receptor binding	+	0.9262	92.62%
Androgen receptor binding	-	0.7102	71.02%
Thyroid receptor binding	+	0.7813	78.13%
Glucocorticoid receptor binding	+	0.7451	74.51%
Aromatase binding	+	0.6863	68.63%
PPAR gamma	+	0.7824	78.24%
Honey bee toxicity	-	0.9387	93.87%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9844	98.44%

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	99.37%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.36%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.27%	94.73%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.96%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.84%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.62%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.41%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.26%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	87.90%	83.57%
CHEMBL1977	P11473	Vitamin D receptor	86.81%	99.43%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.79%	90.93%
CHEMBL230	P35354	Cyclooxygenase-2	84.66%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.65%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	83.29%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.31%	95.56%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.12%	96.37%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.06%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11782789
• LOTUS: LTS0125666
• wikiData: Q105169572