Chenopodolan D

Details

• Internal ID: 9c88da58-a21a-4cb6-b8d7-3ea42a62e483
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: 3-(3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl)but-2-en-1-ol
• SMILES (Canonical): CC1=CC(=C2C(O1)OC(=C2OC)C)C(=CCO)C
• SMILES (Isomeric): CC1=CC(=C2C(O1)OC(=C2OC)C)C(=CCO)C
• InChI: InChI=1S/C14H18O4/c1-8(5-6-15)11-7-9(2)17-14-12(11)13(16-4)10(3)18-14/h5,7,14-15H,6H2,1-4H3
• InChI Key: QPENODDIMKOTQK-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₄
• Molecular Weight: 250.29 g/mol
• Exact Mass: 250.12050905 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.39
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9690	96.90%
Caco-2	+	0.7691	76.91%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6077	60.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9103	91.03%
OATP1B3 inhibitior	+	0.9156	91.56%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6398	63.98%
P-glycoprotein inhibitior	-	0.8849	88.49%
P-glycoprotein substrate	-	0.6865	68.65%
CYP3A4 substrate	-	0.5188	51.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8299	82.99%
CYP3A4 inhibition	-	0.7328	73.28%
CYP2C9 inhibition	-	0.9072	90.72%
CYP2C19 inhibition	-	0.7977	79.77%
CYP2D6 inhibition	-	0.8771	87.71%
CYP1A2 inhibition	-	0.6373	63.73%
CYP2C8 inhibition	-	0.6599	65.99%
CYP inhibitory promiscuity	-	0.6675	66.75%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5771	57.71%
Eye corrosion	-	0.9741	97.41%
Eye irritation	+	0.6441	64.41%
Skin irritation	-	0.6932	69.32%
Skin corrosion	-	0.9568	95.68%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6777	67.77%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.6681	66.81%
skin sensitisation	-	0.8114	81.14%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.5983	59.83%
Acute Oral Toxicity (c)	III	0.4664	46.64%
Estrogen receptor binding	-	0.4861	48.61%
Androgen receptor binding	-	0.5115	51.15%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.6427	64.27%
Aromatase binding	-	0.6554	65.54%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9117	91.17%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.4401	44.01%

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	95.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.10%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.90%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.23%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	86.39%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.22%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.25%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586093
• LOTUS: LTS0213306
• wikiData: Q77498734