4-(3,7-Dimethylocta-2,5,7-trienoxy)furo[3,2-g]chromen-7-one

Details

• Internal ID: 2e8ab3de-30c2-4551-bbf0-47d9612d8a75
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
• IUPAC Name: 4-(3,7-dimethylocta-2,5,7-trienoxy)furo[3,2-g]chromen-7-one
• InChI: InChI=1S/C21H20O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h4-5,7-10,12-13H,1,6,11H2,2-3H3
• InChI Key: SFUVOLKWTCFJSX-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀O₄
• Molecular Weight: 336.40 g/mol
• Exact Mass: 336.13615911 g/mol
• Topological Polar Surface Area (TPSA): 48.70 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 5.39
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	+	0.6201	62.01%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6542	65.42%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8933	89.33%
OATP1B3 inhibitior	+	0.8538	85.38%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8955	89.55%
P-glycoprotein inhibitior	+	0.8096	80.96%
P-glycoprotein substrate	-	0.7218	72.18%
CYP3A4 substrate	+	0.5518	55.18%
CYP2C9 substrate	-	0.6435	64.35%
CYP2D6 substrate	-	0.8086	80.86%
CYP3A4 inhibition	+	0.9393	93.93%
CYP2C9 inhibition	+	0.7448	74.48%
CYP2C19 inhibition	+	0.8523	85.23%
CYP2D6 inhibition	+	0.5437	54.37%
CYP1A2 inhibition	+	0.8802	88.02%
CYP2C8 inhibition	+	0.5533	55.33%
CYP inhibitory promiscuity	+	0.9108	91.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5892	58.92%
Eye corrosion	-	0.9754	97.54%
Eye irritation	-	0.8540	85.40%
Skin irritation	-	0.7153	71.53%
Skin corrosion	-	0.9577	95.77%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8623	86.23%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.8399	83.99%
skin sensitisation	-	0.6281	62.81%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.8307	83.07%
Acute Oral Toxicity (c)	III	0.5329	53.29%
Estrogen receptor binding	+	0.9056	90.56%
Androgen receptor binding	+	0.8465	84.65%
Thyroid receptor binding	+	0.5723	57.23%
Glucocorticoid receptor binding	+	0.8470	84.70%
Aromatase binding	+	0.7328	73.28%
PPAR gamma	+	0.8042	80.42%
Honey bee toxicity	-	0.7926	79.26%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
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	98.21%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.21%	91.49%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	94.96%	94.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.78%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	92.93%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	91.41%	94.75%
CHEMBL2581	P07339	Cathepsin D	91.13%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.41%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.83%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.97%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.23%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.68%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.02%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.90%	89.34%

Plants that contains it

• Hansenia forbesii
• Hansenia weberbaueriana

Cross-Links

• PubChem: 78385205
• LOTUS: LTS0099378
• wikiData: Q105252052