Floricolin F

Details

• Internal ID: 032efcb7-992d-4427-9ea5-9e92db77cdbe
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 8-hydroxy-2-methoxy-3-phenyldibenzofuran-1,4-dione
• InChI: InChI=1S/C19H12O5/c1-23-18-14(10-5-3-2-4-6-10)16(21)19-15(17(18)22)12-9-11(20)7-8-13(12)24-19/h2-9,20H,1H3
• InChI Key: VJJUGFYASJIXEI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₂O₅
• Molecular Weight: 320.30 g/mol
• Exact Mass: 320.06847348 g/mol
• Topological Polar Surface Area (TPSA): 76.70 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.58
• H-Bond Acceptor: 5
• 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	+	0.9969	99.69%
Caco-2	-	0.6428	64.28%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7790	77.90%
OATP2B1 inhibitior	-	0.5889	58.89%
OATP1B1 inhibitior	+	0.8790	87.90%
OATP1B3 inhibitior	+	0.9789	97.89%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5380	53.80%
P-glycoprotein inhibitior	-	0.4376	43.76%
P-glycoprotein substrate	-	0.8715	87.15%
CYP3A4 substrate	+	0.5531	55.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8120	81.20%
CYP3A4 inhibition	-	0.6432	64.32%
CYP2C9 inhibition	+	0.9178	91.78%
CYP2C19 inhibition	+	0.8151	81.51%
CYP2D6 inhibition	-	0.9039	90.39%
CYP1A2 inhibition	+	0.8898	88.98%
CYP2C8 inhibition	+	0.7886	78.86%
CYP inhibitory promiscuity	+	0.9134	91.34%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9343	93.43%
Carcinogenicity (trinary)	Danger	0.5122	51.22%
Eye corrosion	-	0.9869	98.69%
Eye irritation	+	0.6187	61.87%
Skin irritation	-	0.6977	69.77%
Skin corrosion	-	0.9610	96.10%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7037	70.37%
Micronuclear	+	0.8859	88.59%
Hepatotoxicity	+	0.5855	58.55%
skin sensitisation	-	0.8026	80.26%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6562	65.62%
Acute Oral Toxicity (c)	III	0.4839	48.39%
Estrogen receptor binding	+	0.8977	89.77%
Androgen receptor binding	+	0.9407	94.07%
Thyroid receptor binding	-	0.5832	58.32%
Glucocorticoid receptor binding	+	0.7396	73.96%
Aromatase binding	+	0.7395	73.95%
PPAR gamma	+	0.6592	65.92%
Honey bee toxicity	-	0.8303	83.03%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5833	58.33%
Fish aquatic toxicity	+	0.9896	98.96%

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	98.67%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.13%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.86%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.73%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.13%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.83%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	88.50%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.36%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.90%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.35%	94.45%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	80.95%	95.72%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132524296
• LOTUS: LTS0234548
• wikiData: Q104199507