Murradimerin A

Details

• Internal ID: 1b344cc5-5caa-4090-9c80-fd733ea79039
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 8-[2-[3-hydroxy-4-(7-methoxy-2-oxochromen-8-yl)-2-methylbutan-2-yl]oxy-3-methylbut-3-enyl]-7-methoxychromen-2-one
• SMILES (Canonical): CC(=C)C(CC1=C(C=CC2=C1OC(=O)C=C2)OC)OC(C)(C)C(CC3=C(C=CC4=C3OC(=O)C=C4)OC)O
• SMILES (Isomeric): CC(=C)C(CC1=C(C=CC2=C1OC(=O)C=C2)OC)OC(C)(C)C(CC3=C(C=CC4=C3OC(=O)C=C4)OC)O
• InChI: InChI=1S/C30H32O8/c1-17(2)24(15-20-22(34-5)11-7-18-9-13-26(32)36-28(18)20)38-30(3,4)25(31)16-21-23(35-6)12-8-19-10-14-27(33)37-29(19)21/h7-14,24-25,31H,1,15-16H2,2-6H3
• InChI Key: LNMHQYGVFBWRRM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₂O₈
• Molecular Weight: 520.60 g/mol
• Exact Mass: 520.20971797 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.80
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

• AKOS040734253
• 843647-92-7

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9810	98.10%
Caco-2	-	0.7062	70.62%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5893	58.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9005	90.05%
OATP1B3 inhibitior	+	0.8025	80.25%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9550	95.50%
P-glycoprotein inhibitior	+	0.8790	87.90%
P-glycoprotein substrate	-	0.6434	64.34%
CYP3A4 substrate	+	0.5483	54.83%
CYP2C9 substrate	-	0.8191	81.91%
CYP2D6 substrate	-	0.7943	79.43%
CYP3A4 inhibition	+	0.5300	53.00%
CYP2C9 inhibition	-	0.8094	80.94%
CYP2C19 inhibition	-	0.6782	67.82%
CYP2D6 inhibition	-	0.8683	86.83%
CYP1A2 inhibition	-	0.7815	78.15%
CYP2C8 inhibition	-	0.5922	59.22%
CYP inhibitory promiscuity	-	0.8215	82.15%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5900	59.00%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.8885	88.85%
Skin irritation	-	0.7264	72.64%
Skin corrosion	-	0.9382	93.82%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8302	83.02%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.5681	56.81%
skin sensitisation	-	0.6695	66.95%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6704	67.04%
Acute Oral Toxicity (c)	III	0.6300	63.00%
Estrogen receptor binding	+	0.8204	82.04%
Androgen receptor binding	+	0.7807	78.07%
Thyroid receptor binding	+	0.7178	71.78%
Glucocorticoid receptor binding	+	0.8282	82.82%
Aromatase binding	+	0.6769	67.69%
PPAR gamma	+	0.6677	66.77%
Honey bee toxicity	-	0.6874	68.74%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6047	60.47%
Fish aquatic toxicity	+	0.9887	98.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.51%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.27%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.56%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.36%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	87.48%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.30%	95.56%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	85.82%	92.29%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.91%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.10%	89.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.55%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.57%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	82.22%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.92%	99.23%
CHEMBL2535	P11166	Glucose transporter	80.79%	98.75%

Plants that contains it

• Murraya paniculata

Cross-Links

• PubChem: 12146410
• LOTUS: LTS0053192
• wikiData: Q105154393