(R)-7-chloro-6-methoxy-8-O-methylmellein

Details

• Internal ID: e167274a-af98-4532-8cf0-7c5b2bf4057d
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (3R)-7-chloro-6,8-dimethoxy-3-methyl-3,4-dihydroisochromen-1-one
• InChI: InChI=1S/C12H13ClO4/c1-6-4-7-5-8(15-2)10(13)11(16-3)9(7)12(14)17-6/h5-6H,4H2,1-3H3/t6-/m1/s1
• InChI Key: CEVYTSLKVABAMH-ZCFIWIBFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₃ClO₄
• Molecular Weight: 256.68 g/mol
• Exact Mass: 256.0502366 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.46
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.9102	91.02%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.6170	61.70%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.9352	93.52%
OATP1B3 inhibitior	+	0.9771	97.71%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8919	89.19%
P-glycoprotein inhibitior	-	0.9166	91.66%
P-glycoprotein substrate	-	0.9157	91.57%
CYP3A4 substrate	+	0.5746	57.46%
CYP2C9 substrate	+	0.6000	60.00%
CYP2D6 substrate	-	0.8309	83.09%
CYP3A4 inhibition	-	0.7041	70.41%
CYP2C9 inhibition	-	0.5594	55.94%
CYP2C19 inhibition	-	0.7471	74.71%
CYP2D6 inhibition	-	0.9275	92.75%
CYP1A2 inhibition	+	0.7572	75.72%
CYP2C8 inhibition	-	0.8317	83.17%
CYP inhibitory promiscuity	+	0.5171	51.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8093	80.93%
Carcinogenicity (trinary)	Non-required	0.4277	42.77%
Eye corrosion	-	0.9553	95.53%
Eye irritation	+	0.6829	68.29%
Skin irritation	-	0.7781	77.81%
Skin corrosion	-	0.9484	94.84%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6319	63.19%
Micronuclear	+	0.5107	51.07%
Hepatotoxicity	+	0.7907	79.07%
skin sensitisation	-	0.8509	85.09%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5771	57.71%
Acute Oral Toxicity (c)	II	0.3986	39.86%
Estrogen receptor binding	-	0.5865	58.65%
Androgen receptor binding	+	0.5930	59.30%
Thyroid receptor binding	+	0.5344	53.44%
Glucocorticoid receptor binding	-	0.6267	62.67%
Aromatase binding	-	0.5765	57.65%
PPAR gamma	+	0.5423	54.23%
Honey bee toxicity	-	0.8426	84.26%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	+	0.9704	97.04%

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	96.28%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.45%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.52%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.72%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.05%	97.14%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	86.75%	96.00%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	86.59%	94.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.73%	96.09%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	84.18%	96.86%
CHEMBL3401	O75469	Pregnane X receptor	83.98%	94.73%
CHEMBL217	P14416	Dopamine D2 receptor	82.59%	95.62%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	82.47%	82.67%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.29%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.28%	94.45%
CHEMBL2535	P11166	Glucose transporter	80.86%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682243
• LOTUS: LTS0014868
• wikiData: Q104956135