Murrayacarpin B

Details

• Internal ID: e12330a9-1975-4155-b02d-b9469e885ec7
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 8-(hydroxymethyl)-5,7-dimethoxychromen-2-one
• SMILES (Canonical): COC1=CC(=C(C2=C1C=CC(=O)O2)CO)OC
• SMILES (Isomeric): COC1=CC(=C(C2=C1C=CC(=O)O2)CO)OC
• InChI: InChI=1S/C12H12O5/c1-15-9-5-10(16-2)8(6-13)12-7(9)3-4-11(14)17-12/h3-5,13H,6H2,1-2H3
• InChI Key: FAMKZZUKJPKMBR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₅
• Molecular Weight: 236.22 g/mol
• Exact Mass: 236.06847348 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.30
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 120693-44-9
• 8-(HYDROXYMETHYL)-5,7-DIMETHOXYCHROMEN-2-ONE
• HY-N10894
• AKOS040736166
• FS-7888
• CS-0637342

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9597	95.97%
Caco-2	+	0.7101	71.01%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7022	70.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8917	89.17%
OATP1B3 inhibitior	+	0.9535	95.35%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7211	72.11%
P-glycoprotein inhibitior	-	0.8878	88.78%
P-glycoprotein substrate	-	0.8361	83.61%
CYP3A4 substrate	-	0.6020	60.20%
CYP2C9 substrate	-	0.8464	84.64%
CYP2D6 substrate	-	0.8131	81.31%
CYP3A4 inhibition	-	0.7116	71.16%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.5283	52.83%
CYP2D6 inhibition	-	0.8993	89.93%
CYP1A2 inhibition	+	0.6428	64.28%
CYP2C8 inhibition	-	0.7444	74.44%
CYP inhibitory promiscuity	+	0.6093	60.93%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.7231	72.31%
Eye corrosion	-	0.9678	96.78%
Eye irritation	+	0.6465	64.65%
Skin irritation	-	0.7864	78.64%
Skin corrosion	-	0.9821	98.21%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6832	68.32%
Micronuclear	+	0.6759	67.59%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8882	88.82%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7821	78.21%
Acute Oral Toxicity (c)	III	0.4528	45.28%
Estrogen receptor binding	+	0.6616	66.16%
Androgen receptor binding	+	0.7054	70.54%
Thyroid receptor binding	-	0.6191	61.91%
Glucocorticoid receptor binding	+	0.6072	60.72%
Aromatase binding	+	0.7263	72.63%
PPAR gamma	+	0.5884	58.84%
Honey bee toxicity	-	0.9107	91.07%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6549	65.49%
Fish aquatic toxicity	+	0.8761	87.61%

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	95.94%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.47%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.46%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.79%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.68%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.10%	93.99%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.65%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.34%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.83%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.26%	89.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.06%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.25%	86.92%

Plants that contains it

• Murraya paniculata

Cross-Links

• PubChem: 14189867
• LOTUS: LTS0273650
• wikiData: Q104992324