4-[(2E,5E)-7-(1-ethoxyethoxy)-3,7-dimethylocta-2,5-dienoxy]furo[3,2-g]chromen-7-one

Details

• Internal ID: 20b28a9e-bc86-495e-bdfb-ce5c3c71995e
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
• IUPAC Name: 4-[(2E,5E)-7-(1-ethoxyethoxy)-3,7-dimethylocta-2,5-dienoxy]furo[3,2-g]chromen-7-one
• SMILES (Canonical): CCOC(C)OC(C)(C)C=CCC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C
• SMILES (Isomeric): CCOC(C)OC(C)(C)/C=C/C/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C
• InChI: InChI=1S/C25H30O6/c1-6-27-18(3)31-25(4,5)13-7-8-17(2)11-14-29-24-19-9-10-23(26)30-22(19)16-21-20(24)12-15-28-21/h7,9-13,15-16,18H,6,8,14H2,1-5H3/b13-7+,17-11+
• InChI Key: KVOVLZYNXYSDNA-MFYGHKCCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₆
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.20423867 g/mol
• Topological Polar Surface Area (TPSA): 67.10 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 5.99
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	-	0.5739	57.39%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6726	67.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8475	84.75%
OATP1B3 inhibitior	+	0.9014	90.14%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9842	98.42%
P-glycoprotein inhibitior	+	0.8860	88.60%
P-glycoprotein substrate	-	0.5937	59.37%
CYP3A4 substrate	+	0.6115	61.15%
CYP2C9 substrate	-	0.6340	63.40%
CYP2D6 substrate	-	0.8301	83.01%
CYP3A4 inhibition	+	0.6654	66.54%
CYP2C9 inhibition	+	0.7416	74.16%
CYP2C19 inhibition	+	0.8447	84.47%
CYP2D6 inhibition	-	0.6625	66.25%
CYP1A2 inhibition	+	0.7087	70.87%
CYP2C8 inhibition	+	0.5238	52.38%
CYP inhibitory promiscuity	+	0.8287	82.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4956	49.56%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.9612	96.12%
Skin irritation	-	0.7683	76.83%
Skin corrosion	-	0.9543	95.43%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8674	86.74%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6928	69.28%
skin sensitisation	-	0.6684	66.84%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.9045	90.45%
Acute Oral Toxicity (c)	III	0.6252	62.52%
Estrogen receptor binding	+	0.8367	83.67%
Androgen receptor binding	+	0.8188	81.88%
Thyroid receptor binding	+	0.6837	68.37%
Glucocorticoid receptor binding	+	0.8136	81.36%
Aromatase binding	+	0.7507	75.07%
PPAR gamma	+	0.7525	75.25%
Honey bee toxicity	-	0.7698	76.98%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	96.57%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.17%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.38%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.24%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	94.76%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	94.32%	91.49%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	92.98%	94.03%
CHEMBL1937	Q92769	Histone deacetylase 2	92.11%	94.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.69%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.62%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.75%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.07%	93.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.15%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.46%	96.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.90%	93.65%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.52%	100.00%
CHEMBL2535	P11166	Glucose transporter	80.97%	98.75%

Plants that contains it

• Hansenia weberbaueriana

Cross-Links

• PubChem: 5320229
• NPASS: NPC161190