1-(Furan-3-yl)-3,3,6-trimethylcyclopenta[c]pyran-7-one

Details

• Internal ID: c0dcb795-6635-473f-ab99-af9fbd1ec5c1
• Taxonomy: Organoheterocyclic compounds > Pyrans
• IUPAC Name: 1-(furan-3-yl)-3,3,6-trimethylcyclopenta[c]pyran-7-one
• InChI: InChI=1S/C15H14O3/c1-9-6-11-7-15(2,3)18-14(12(11)13(9)16)10-4-5-17-8-10/h4-8H,1-3H3
• InChI Key: ZBPDUCOIPHVDSN-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₃
• Molecular Weight: 242.27 g/mol
• Exact Mass: 242.094294304 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 3.25
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6917	69.17%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7854	78.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9075	90.75%
OATP1B3 inhibitior	+	0.9642	96.42%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5956	59.56%
P-glycoprotein inhibitior	-	0.8844	88.44%
P-glycoprotein substrate	-	0.8334	83.34%
CYP3A4 substrate	+	0.5287	52.87%
CYP2C9 substrate	-	0.8116	81.16%
CYP2D6 substrate	-	0.8336	83.36%
CYP3A4 inhibition	+	0.5299	52.99%
CYP2C9 inhibition	+	0.5051	50.51%
CYP2C19 inhibition	+	0.5378	53.78%
CYP2D6 inhibition	-	0.9067	90.67%
CYP1A2 inhibition	+	0.5433	54.33%
CYP2C8 inhibition	-	0.6714	67.14%
CYP inhibitory promiscuity	+	0.7822	78.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4109	41.09%
Eye corrosion	-	0.9534	95.34%
Eye irritation	+	0.6676	66.76%
Skin irritation	-	0.5690	56.90%
Skin corrosion	-	0.9234	92.34%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7157	71.57%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.6551	65.51%
skin sensitisation	-	0.5557	55.57%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.8049	80.49%
Acute Oral Toxicity (c)	III	0.5613	56.13%
Estrogen receptor binding	+	0.8821	88.21%
Androgen receptor binding	+	0.6233	62.33%
Thyroid receptor binding	-	0.5368	53.68%
Glucocorticoid receptor binding	-	0.5366	53.66%
Aromatase binding	+	0.7439	74.39%
PPAR gamma	+	0.7064	70.64%
Honey bee toxicity	-	0.8736	87.36%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9386	93.86%

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	96.09%	85.14%
CHEMBL230	P35354	Cyclooxygenase-2	91.38%	89.63%
CHEMBL1937	Q92769	Histone deacetylase 2	91.34%	94.75%
CHEMBL2581	P07339	Cathepsin D	89.56%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	89.27%	90.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.45%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	88.11%	94.73%
CHEMBL3524	P56524	Histone deacetylase 4	88.01%	92.97%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.94%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.57%	99.23%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.51%	96.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.44%	81.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.42%	94.80%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	81.66%	80.96%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.50%	85.30%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.54%	94.45%

Plants that contains it

• Distimake kentrocaulos

Cross-Links

• PubChem: 11032062
• LOTUS: LTS0265932
• wikiData: Q104389817