Microminutin B99749 K156

Details

• Internal ID: 0d61fb99-1638-4743-936b-a10959783330
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-methoxy-8-(4-methyl-5-oxo-2H-furan-3-yl)chromen-2-one
• SMILES (Canonical): CC1=C(COC1=O)C2=C(C=CC3=C2OC(=O)C=C3)OC
• SMILES (Isomeric): CC1=C(COC1=O)C2=C(C=CC3=C2OC(=O)C=C3)OC
• InChI: InChI=1S/C15H12O5/c1-8-10(7-19-15(8)17)13-11(18-2)5-3-9-4-6-12(16)20-14(9)13/h3-6H,7H2,1-2H3
• InChI Key: SZDQMJNXOGFLAJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₅
• Molecular Weight: 272.25 g/mol
• Exact Mass: 272.06847348 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.13
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• MICROMINUTIN B99749 K156
• NSC-324638

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.7902	79.02%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7699	76.99%
OATP2B1 inhibitior	-	0.8638	86.38%
OATP1B1 inhibitior	+	0.9527	95.27%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6137	61.37%
P-glycoprotein inhibitior	-	0.7551	75.51%
P-glycoprotein substrate	-	0.8772	87.72%
CYP3A4 substrate	-	0.5403	54.03%
CYP2C9 substrate	-	0.6506	65.06%
CYP2D6 substrate	-	0.8717	87.17%
CYP3A4 inhibition	+	0.7024	70.24%
CYP2C9 inhibition	+	0.8785	87.85%
CYP2C19 inhibition	+	0.8693	86.93%
CYP2D6 inhibition	-	0.8488	84.88%
CYP1A2 inhibition	+	0.8220	82.20%
CYP2C8 inhibition	-	0.7289	72.89%
CYP inhibitory promiscuity	+	0.9232	92.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5789	57.89%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.8176	81.76%
Skin irritation	-	0.7715	77.15%
Skin corrosion	-	0.9492	94.92%
Ames mutagenesis	+	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5808	58.08%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.7211	72.11%
skin sensitisation	-	0.7356	73.56%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.5083	50.83%
Acute Oral Toxicity (c)	III	0.3732	37.32%
Estrogen receptor binding	+	0.6460	64.60%
Androgen receptor binding	+	0.8414	84.14%
Thyroid receptor binding	-	0.7400	74.00%
Glucocorticoid receptor binding	+	0.6925	69.25%
Aromatase binding	+	0.7718	77.18%
PPAR gamma	+	0.5598	55.98%
Honey bee toxicity	-	0.9214	92.14%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9963	99.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.82%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.12%	94.00%
CHEMBL2581	P07339	Cathepsin D	88.89%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.08%	99.23%
CHEMBL2535	P11166	Glucose transporter	84.94%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.90%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.40%	86.33%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	83.17%	94.03%
CHEMBL4208	P20618	Proteasome component C5	81.45%	90.00%

Plants that contains it

• Micromelum integerrimum
• Micromelum minutum
• Murraya paniculata
• Murraya paniculata

Cross-Links

• PubChem: 331548
• NPASS: NPC125168
• LOTUS: LTS0211378
• wikiData: Q105264058