Chenopodolan B

Details

• Internal ID: 33fde0ba-fba3-4e60-a7fe-c32945c19659
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: 1-(3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl)ethanol
• InChI: InChI=1S/C12H16O4/c1-6-5-9(7(2)13)10-11(14-4)8(3)16-12(10)15-6/h5,7,12-13H,1-4H3
• InChI Key: CZCLDUKCZJEPOA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₄
• Molecular Weight: 224.25 g/mol
• Exact Mass: 224.10485899 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.83
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9704	97.04%
Caco-2	+	0.5248	52.48%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5926	59.26%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.9134	91.34%
OATP1B3 inhibitior	+	0.9268	92.68%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9500	95.00%
P-glycoprotein inhibitior	-	0.9164	91.64%
P-glycoprotein substrate	-	0.8295	82.95%
CYP3A4 substrate	-	0.5500	55.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8148	81.48%
CYP3A4 inhibition	-	0.6534	65.34%
CYP2C9 inhibition	-	0.9373	93.73%
CYP2C19 inhibition	-	0.6909	69.09%
CYP2D6 inhibition	-	0.8470	84.70%
CYP1A2 inhibition	-	0.6552	65.52%
CYP2C8 inhibition	-	0.8849	88.49%
CYP inhibitory promiscuity	-	0.6054	60.54%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Danger	0.5629	56.29%
Eye corrosion	-	0.9521	95.21%
Eye irritation	+	0.8070	80.70%
Skin irritation	-	0.6519	65.19%
Skin corrosion	-	0.9664	96.64%
Ames mutagenesis	-	0.6181	61.81%
Human Ether-a-go-go-Related Gene inhibition	-	0.6566	65.66%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8059	80.59%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.5989	59.89%
Acute Oral Toxicity (c)	II	0.3695	36.95%
Estrogen receptor binding	-	0.6359	63.59%
Androgen receptor binding	-	0.6472	64.72%
Thyroid receptor binding	+	0.6368	63.68%
Glucocorticoid receptor binding	-	0.7219	72.19%
Aromatase binding	-	0.7729	77.29%
PPAR gamma	-	0.5164	51.64%
Honey bee toxicity	-	0.8841	88.41%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	-	0.4069	40.69%

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	92.07%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.19%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.88%	95.56%
CHEMBL2581	P07339	Cathepsin D	81.25%	98.95%
CHEMBL3231	Q13464	Rho-associated protein kinase 1	80.92%	95.55%
CHEMBL3401	O75469	Pregnane X receptor	80.86%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.61%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132940966
• LOTUS: LTS0273436
• wikiData: Q77424424