Minumicrolin

Details

• Internal ID: d1bfaa92-8f5d-4dbb-b75c-2c53cfedf2cc
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 8-(1,2-dihydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one
• SMILES (Canonical): CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O
• SMILES (Isomeric): CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O
• InChI: InChI=1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-7,13-14,17-18H,1H2,2-3H3
• InChI Key: DKEANOQWICTXTP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₅
• Molecular Weight: 276.28 g/mol
• Exact Mass: 276.09977361 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.77
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• Minumicrolin
• NSC684434
• 37126-91-3
• 88546-96-7
• Compound NP-002488
• MEGxp0_000859
• 8-[(1R,2S)-1,2-dihydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one
• CHEMBL1995524
• ACon1_001737
• CHEBI:181492
• 8-(1,2-dihydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one
• 8-[(1S,2S)-1,2-Dihydroxy-3-methyl-3-buten-1-yl]-7-methoxy-2H-1-benzopyran-2-one; (+)-Murpanidin
• rel-(-)-8-[(1R,2S)-1,2-Dihydroxy-3-methyl-3-buten-1-yl]-7-methoxy-2H-1-benzopyran-2-one; [7-Methoxy-8-(1,2-dihydroxy-3-methyl-3-butenyl)]coumarin
• AKOS040739951
• NSC-684434
• NCI60_030360
• BRD-A17246102-001-01-2
• 8-(1,2-Dihydroxy-3-methyl-3-butenyl)-7-methoxy-2H-chromen-2-one
• 8-(1,2-dihydroxy-3-methyl-but-3-enyl)-7-methoxy-chromen-2-one
• NCGC00180191-03!8-(1,2-dihydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9434	94.34%
Caco-2	-	0.5753	57.53%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6262	62.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9337	93.37%
OATP1B3 inhibitior	+	0.9693	96.93%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5218	52.18%
P-glycoprotein inhibitior	-	0.7531	75.31%
P-glycoprotein substrate	-	0.8685	86.85%
CYP3A4 substrate	-	0.5389	53.89%
CYP2C9 substrate	-	0.8331	83.31%
CYP2D6 substrate	-	0.8223	82.23%
CYP3A4 inhibition	-	0.5215	52.15%
CYP2C9 inhibition	-	0.7700	77.00%
CYP2C19 inhibition	+	0.7285	72.85%
CYP2D6 inhibition	-	0.8401	84.01%
CYP1A2 inhibition	+	0.5922	59.22%
CYP2C8 inhibition	-	0.7648	76.48%
CYP inhibitory promiscuity	+	0.6227	62.27%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6080	60.80%
Eye corrosion	-	0.9808	98.08%
Eye irritation	-	0.8376	83.76%
Skin irritation	-	0.6824	68.24%
Skin corrosion	-	0.9529	95.29%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5980	59.80%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	+	0.5300	53.00%
skin sensitisation	-	0.7714	77.14%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	II	0.4572	45.72%
Estrogen receptor binding	+	0.5800	58.00%
Androgen receptor binding	+	0.5199	51.99%
Thyroid receptor binding	+	0.5586	55.86%
Glucocorticoid receptor binding	+	0.6124	61.24%
Aromatase binding	+	0.6651	66.51%
PPAR gamma	+	0.7318	73.18%
Honey bee toxicity	-	0.8469	84.69%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9908	99.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.00%	85.14%
CHEMBL1255126	O15151	Protein Mdm4	92.40%	90.20%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.23%	94.00%
CHEMBL2581	P07339	Cathepsin D	90.13%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.69%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.57%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.38%	99.23%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.19%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.87%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.86%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.81%	86.33%
CHEMBL2535	P11166	Glucose transporter	82.11%	98.75%

Plants that contains it

• Leionema ralstonii
• Micromelum minutum
• Murraya caloxylon
• Murraya paniculata
• Rauia resinosa

Cross-Links

• PubChem: 389002
• LOTUS: LTS0250624
• wikiData: Q103818464