6-(3-Chloro-2-hydroxy-3-methylbutyl)-7-methoxychromen-2-one

Details

• Internal ID: 32e64c7b-0ef0-4ecc-a947-3ae4364ed8f6
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 6-(3-chloro-2-hydroxy-3-methylbutyl)-7-methoxychromen-2-one
• InChI: InChI=1S/C15H17ClO4/c1-15(2,16)13(17)7-10-6-9-4-5-14(18)20-12(9)8-11(10)19-3/h4-6,8,13,17H,7H2,1-3H3
• InChI Key: KSTOEGFAGCVBGN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₇ClO₄
• Molecular Weight: 296.74 g/mol
• Exact Mass: 296.0815367 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.72
• H-Bond Acceptor: 4
• 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	+	0.9924	99.24%
Caco-2	+	0.8321	83.21%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5161	51.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9137	91.37%
OATP1B3 inhibitior	+	0.9121	91.21%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5053	50.53%
P-glycoprotein inhibitior	-	0.8995	89.95%
P-glycoprotein substrate	-	0.8225	82.25%
CYP3A4 substrate	-	0.5295	52.95%
CYP2C9 substrate	-	0.6435	64.35%
CYP2D6 substrate	-	0.7857	78.57%
CYP3A4 inhibition	-	0.8689	86.89%
CYP2C9 inhibition	-	0.8208	82.08%
CYP2C19 inhibition	-	0.7878	78.78%
CYP2D6 inhibition	-	0.9141	91.41%
CYP1A2 inhibition	-	0.6833	68.33%
CYP2C8 inhibition	-	0.7213	72.13%
CYP inhibitory promiscuity	-	0.8135	81.35%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8074	80.74%
Carcinogenicity (trinary)	Non-required	0.5461	54.61%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.9185	91.85%
Skin irritation	-	0.7484	74.84%
Skin corrosion	-	0.9268	92.68%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7441	74.41%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8463	84.63%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5223	52.23%
Estrogen receptor binding	+	0.7849	78.49%
Androgen receptor binding	-	0.5969	59.69%
Thyroid receptor binding	+	0.5983	59.83%
Glucocorticoid receptor binding	+	0.5403	54.03%
Aromatase binding	-	0.4862	48.62%
PPAR gamma	+	0.9072	90.72%
Honey bee toxicity	-	0.8466	84.66%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5053	50.53%
Fish aquatic toxicity	+	0.9711	97.11%

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	97.00%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.86%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.84%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	89.26%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.24%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.19%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.04%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.04%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.89%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.52%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.10%	94.45%
CHEMBL2535	P11166	Glucose transporter	85.87%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.25%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.65%	96.95%
CHEMBL4208	P20618	Proteasome component C5	81.00%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.90%	92.62%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.13%	100.00%

Plants that contains it

• Harbouria trachypleura

Cross-Links

• PubChem: 11162279
• LOTUS: LTS0257120
• wikiData: Q105145586