(2S)-2,3,3,9-tetramethyl-2H-furo[3,2-c]chromen-4-one

Details

• Internal ID: 45c8a77e-da30-4657-af2f-e78d01b4a588
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins
• IUPAC Name: (2S)-2,3,3,9-tetramethyl-2H-furo[3,2-c]chromen-4-one
• InChI: InChI=1S/C15H16O3/c1-8-6-5-7-10-11(8)13-12(14(16)18-10)15(3,4)9(2)17-13/h5-7,9H,1-4H3/t9-/m0/s1
• InChI Key: KMPYSZADDJCSEJ-VIFPVBQESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₃
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.109944368 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.16
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.8108	81.08%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7566	75.66%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9083	90.83%
OATP1B3 inhibitior	+	0.9801	98.01%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6017	60.17%
P-glycoprotein inhibitior	-	0.8154	81.54%
P-glycoprotein substrate	-	0.8517	85.17%
CYP3A4 substrate	+	0.5203	52.03%
CYP2C9 substrate	-	0.6796	67.96%
CYP2D6 substrate	-	0.8535	85.35%
CYP3A4 inhibition	-	0.7421	74.21%
CYP2C9 inhibition	+	0.5641	56.41%
CYP2C19 inhibition	+	0.6160	61.60%
CYP2D6 inhibition	-	0.8866	88.66%
CYP1A2 inhibition	+	0.8129	81.29%
CYP2C8 inhibition	-	0.8906	89.06%
CYP inhibitory promiscuity	-	0.5092	50.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4263	42.63%
Eye corrosion	-	0.9830	98.30%
Eye irritation	+	0.6316	63.16%
Skin irritation	-	0.6481	64.81%
Skin corrosion	-	0.9536	95.36%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5569	55.69%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.7203	72.03%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.5546	55.46%
Acute Oral Toxicity (c)	III	0.4585	45.85%
Estrogen receptor binding	+	0.8983	89.83%
Androgen receptor binding	-	0.5191	51.91%
Thyroid receptor binding	-	0.6313	63.13%
Glucocorticoid receptor binding	-	0.5617	56.17%
Aromatase binding	+	0.8024	80.24%
PPAR gamma	+	0.8079	80.79%
Honey bee toxicity	-	0.9057	90.57%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9795	97.95%

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	94.35%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.51%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.43%	99.23%
CHEMBL2581	P07339	Cathepsin D	88.97%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.44%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.18%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.15%	94.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.07%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.39%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.05%	93.65%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.67%	97.09%
CHEMBL1907	P15144	Aminopeptidase N	81.54%	93.31%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.24%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162966854
• LOTUS: LTS0066756
• wikiData: Q105143139