Scabequinone

Details

• Internal ID: 2025036d-6282-461f-b170-1f52e6cd88e9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones
• IUPAC Name: (6R)-3-methyl-6-propan-2-yl-6,7-dihydro-5H-furo[3,2-g]chromene-4,9-dione
• InChI: InChI=1S/C15H16O4/c1-7(2)9-4-10-12(16)11-8(3)5-18-15(11)13(17)14(10)19-6-9/h5,7,9H,4,6H2,1-3H3/t9-/m0/s1
• InChI Key: SXLMNABKMWMBRO-VIFPVBQESA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 56.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• SXLMNABKMWMBRO-VIFPVBQESA-N
• 4H-Furo[3,2-g][1]benzopyran-4,9(5H)-dione, 6,7-dihydro-3-methyl-6-(1-methylethyl)-, (R)-
• (6R)-3-methyl-6-propan-2-yl-6,7-dihydro-5H-furo[3,2-g]chromene-4,9-dione
• 6-Isopropyl-3-methyl-6,7-dihydro-4H-furo[3,2-g]chromene-4,9(5H)-dione #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.7963	79.63%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8291	82.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9293	92.93%
OATP1B3 inhibitior	+	0.9597	95.97%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8010	80.10%
P-glycoprotein inhibitior	-	0.7416	74.16%
P-glycoprotein substrate	-	0.8074	80.74%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6121	61.21%
CYP2D6 substrate	-	0.8296	82.96%
CYP3A4 inhibition	-	0.7168	71.68%
CYP2C9 inhibition	+	0.6930	69.30%
CYP2C19 inhibition	+	0.6798	67.98%
CYP2D6 inhibition	-	0.6942	69.42%
CYP1A2 inhibition	+	0.7957	79.57%
CYP2C8 inhibition	-	0.9065	90.65%
CYP inhibitory promiscuity	+	0.6516	65.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6922	69.22%
Eye corrosion	-	0.9753	97.53%
Eye irritation	+	0.6970	69.70%
Skin irritation	-	0.7259	72.59%
Skin corrosion	-	0.9478	94.78%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4465	44.65%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.6372	63.72%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.5978	59.78%
Acute Oral Toxicity (c)	III	0.5575	55.75%
Estrogen receptor binding	+	0.5318	53.18%
Androgen receptor binding	+	0.5784	57.84%
Thyroid receptor binding	-	0.6380	63.80%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5071	50.71%
PPAR gamma	+	0.6494	64.94%
Honey bee toxicity	-	0.7760	77.60%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9874	98.74%

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	94.37%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.50%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	91.91%	85.94%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.68%	96.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.42%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	88.26%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.28%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.82%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.41%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.38%	90.71%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.25%	86.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.55%	99.23%

Plants that contains it

• Cyperus distans

Cross-Links

• PubChem: 10801302
• LOTUS: LTS0155645
• wikiData: Q105263189