Floricolin G

Details

• Internal ID: 9d7b4ca5-c5b7-4973-92b1-0cfcf405f9fe
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 2-methoxy-3-phenyldibenzofuran-1,4-dione
• SMILES (Canonical): COC1=C(C(=O)C2=C(C1=O)C3=CC=CC=C3O2)C4=CC=CC=C4
• SMILES (Isomeric): COC1=C(C(=O)C2=C(C1=O)C3=CC=CC=C3O2)C4=CC=CC=C4
• InChI: InChI=1S/C19H12O4/c1-22-18-14(11-7-3-2-4-8-11)16(20)19-15(17(18)21)12-9-5-6-10-13(12)23-19/h2-10H,1H3
• InChI Key: MSQNUAISKBMBMR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₂O₄
• Molecular Weight: 304.30 g/mol
• Exact Mass: 304.07355886 g/mol
• Topological Polar Surface Area (TPSA): 56.50 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.87
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• CHEMBL3909958

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5736	57.36%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7419	74.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9360	93.60%
OATP1B3 inhibitior	+	0.9865	98.65%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6904	69.04%
P-glycoprotein inhibitior	+	0.6863	68.63%
P-glycoprotein substrate	-	0.9412	94.12%
CYP3A4 substrate	+	0.5380	53.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8097	80.97%
CYP3A4 inhibition	-	0.5948	59.48%
CYP2C9 inhibition	+	0.8682	86.82%
CYP2C19 inhibition	+	0.8654	86.54%
CYP2D6 inhibition	-	0.9115	91.15%
CYP1A2 inhibition	+	0.9260	92.60%
CYP2C8 inhibition	+	0.4848	48.48%
CYP inhibitory promiscuity	+	0.9559	95.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Danger	0.4083	40.83%
Eye corrosion	-	0.9808	98.08%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.7663	76.63%
Skin corrosion	-	0.9677	96.77%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5089	50.89%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.7054	70.54%
skin sensitisation	-	0.7582	75.82%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.5201	52.01%
Acute Oral Toxicity (c)	III	0.4973	49.73%
Estrogen receptor binding	+	0.8630	86.30%
Androgen receptor binding	+	0.8020	80.20%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5676	56.76%
Aromatase binding	+	0.7900	79.00%
PPAR gamma	+	0.5697	56.97%
Honey bee toxicity	-	0.8262	82.62%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.8000	80.00%
Fish aquatic toxicity	+	0.9891	98.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.03%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.33%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.13%	98.95%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	89.37%	95.72%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.90%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	88.30%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.92%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.36%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.88%	97.14%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	83.28%	94.03%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.13%	96.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.07%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.87%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.19%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132524298
• LOTUS: LTS0161624
• wikiData: Q104172031