Chenopodolan F

Details

• Internal ID: 02513460-b88c-4e98-9889-49b7240a2903
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: 1-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]ethanone
• InChI: InChI=1S/C12H14O4/c1-6-5-9(7(2)13)10-11(14-4)8(3)16-12(10)15-6/h5,12H,1-4H3/t12-/m1/s1
• InChI Key: VYUXCMNBSLJEAW-GFCCVEGCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₄
• Molecular Weight: 222.24 g/mol
• Exact Mass: 222.08920892 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 2.04
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	+	0.6543	65.43%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6532	65.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9263	92.63%
OATP1B3 inhibitior	+	0.9346	93.46%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8494	84.94%
P-glycoprotein inhibitior	-	0.8800	88.00%
P-glycoprotein substrate	-	0.8742	87.42%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8815	88.15%
CYP3A4 inhibition	-	0.6182	61.82%
CYP2C9 inhibition	-	0.9542	95.42%
CYP2C19 inhibition	-	0.5761	57.61%
CYP2D6 inhibition	-	0.8588	85.88%
CYP1A2 inhibition	-	0.5309	53.09%
CYP2C8 inhibition	-	0.8366	83.66%
CYP inhibitory promiscuity	+	0.5549	55.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Danger	0.4548	45.48%
Eye corrosion	-	0.9126	91.26%
Eye irritation	+	0.8983	89.83%
Skin irritation	-	0.6618	66.18%
Skin corrosion	-	0.9705	97.05%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6278	62.78%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5150	51.50%
skin sensitisation	-	0.7895	78.95%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.6473	64.73%
Acute Oral Toxicity (c)	II	0.3579	35.79%
Estrogen receptor binding	-	0.6672	66.72%
Androgen receptor binding	-	0.6379	63.79%
Thyroid receptor binding	-	0.5624	56.24%
Glucocorticoid receptor binding	-	0.8014	80.14%
Aromatase binding	-	0.7647	76.47%
PPAR gamma	-	0.7217	72.17%
Honey bee toxicity	-	0.9002	90.02%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	+	0.7590	75.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.49%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.40%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.60%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.55%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	82.35%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	81.71%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.19%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.83%	95.56%
CHEMBL3231	Q13464	Rho-associated protein kinase 1	80.21%	95.55%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.16%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586037
• LOTUS: LTS0142109
• wikiData: Q77497487