1-[(2R)-6-hydroxy-2-methylchromen-2-yl]-4-methylpentan-2-one

Details

• Internal ID: 96c78427-8410-4f0a-9696-48986105d9ee
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: 1-[(2R)-6-hydroxy-2-methylchromen-2-yl]-4-methylpentan-2-one
• InChI: InChI=1S/C16H20O3/c1-11(2)8-14(18)10-16(3)7-6-12-9-13(17)4-5-15(12)19-16/h4-7,9,11,17H,8,10H2,1-3H3/t16-/m0/s1
• InChI Key: KDLBSCROFFYJRQ-INIZCTEOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₃
• Molecular Weight: 260.33 g/mol
• Exact Mass: 260.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.56
• H-Bond Acceptor: 3
• 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	+	0.9954	99.54%
Caco-2	+	0.8640	86.40%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6742	67.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8425	84.25%
OATP1B3 inhibitior	+	0.9779	97.79%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6287	62.87%
P-glycoprotein inhibitior	-	0.9315	93.15%
P-glycoprotein substrate	-	0.6655	66.55%
CYP3A4 substrate	+	0.5572	55.72%
CYP2C9 substrate	-	0.6023	60.23%
CYP2D6 substrate	-	0.7178	71.78%
CYP3A4 inhibition	-	0.8337	83.37%
CYP2C9 inhibition	+	0.5217	52.17%
CYP2C19 inhibition	+	0.6225	62.25%
CYP2D6 inhibition	-	0.8578	85.78%
CYP1A2 inhibition	+	0.7452	74.52%
CYP2C8 inhibition	-	0.5828	58.28%
CYP inhibitory promiscuity	-	0.5766	57.66%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.5752	57.52%
Eye corrosion	-	0.9765	97.65%
Eye irritation	-	0.6993	69.93%
Skin irritation	-	0.7149	71.49%
Skin corrosion	-	0.9311	93.11%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5819	58.19%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.5050	50.50%
skin sensitisation	+	0.5526	55.26%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5652	56.52%
Acute Oral Toxicity (c)	III	0.5939	59.39%
Estrogen receptor binding	+	0.6355	63.55%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5275	52.75%
Glucocorticoid receptor binding	-	0.5511	55.11%
Aromatase binding	+	0.7003	70.03%
PPAR gamma	+	0.5301	53.01%
Honey bee toxicity	-	0.9060	90.60%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9174	91.74%

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	97.89%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	97.18%	83.82%
CHEMBL2581	P07339	Cathepsin D	96.02%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.27%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.99%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.81%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.90%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	88.64%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.25%	86.33%
CHEMBL4208	P20618	Proteasome component C5	86.78%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.94%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.13%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.59%	95.56%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.54%	83.57%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.45%	94.80%
CHEMBL4973	P43004	Excitatory amino acid transporter 2	80.48%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.39%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15291910
• LOTUS: LTS0253604
• wikiData: Q105139206