Floricolin K

Details

• Internal ID: 10401da9-72ea-4254-8db4-13adb09de37a
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Phenylbenzofurans
• IUPAC Name: 9-methoxy-7-phenyldibenzofuran-2,6-diol
• InChI: InChI=1S/C19H14O4/c1-22-16-10-13(11-5-3-2-4-6-11)18(21)19-17(16)14-9-12(20)7-8-15(14)23-19/h2-10,20-21H,1H3
• InChI Key: LDWIJQBJNAZTDQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₄O₄
• Molecular Weight: 306.30 g/mol
• Exact Mass: 306.08920892 g/mol
• Topological Polar Surface Area (TPSA): 62.80 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.67
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL4211821

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9902	99.02%
Caco-2	-	0.6304	63.04%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7227	72.27%
OATP2B1 inhibitior	-	0.5744	57.44%
OATP1B1 inhibitior	+	0.8407	84.07%
OATP1B3 inhibitior	+	0.9713	97.13%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6615	66.15%
P-glycoprotein inhibitior	-	0.4291	42.91%
P-glycoprotein substrate	-	0.6846	68.46%
CYP3A4 substrate	+	0.5378	53.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4038	40.38%
CYP3A4 inhibition	-	0.6610	66.10%
CYP2C9 inhibition	+	0.9485	94.85%
CYP2C19 inhibition	+	0.9344	93.44%
CYP2D6 inhibition	-	0.6842	68.42%
CYP1A2 inhibition	+	0.9096	90.96%
CYP2C8 inhibition	+	0.8794	87.94%
CYP inhibitory promiscuity	+	0.9388	93.88%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8708	87.08%
Carcinogenicity (trinary)	Warning	0.4406	44.06%
Eye corrosion	-	0.9870	98.70%
Eye irritation	+	0.8449	84.49%
Skin irritation	-	0.6513	65.13%
Skin corrosion	-	0.9446	94.46%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5272	52.72%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	-	0.6290	62.90%
skin sensitisation	-	0.8807	88.07%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8519	85.19%
Acute Oral Toxicity (c)	III	0.6521	65.21%
Estrogen receptor binding	+	0.9303	93.03%
Androgen receptor binding	+	0.9013	90.13%
Thyroid receptor binding	+	0.7469	74.69%
Glucocorticoid receptor binding	+	0.8480	84.80%
Aromatase binding	+	0.8483	84.83%
PPAR gamma	+	0.8573	85.73%
Honey bee toxicity	-	0.8547	85.47%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6551	65.51%
Fish aquatic toxicity	+	0.9275	92.75%

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	98.95%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.21%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.81%	86.33%
CHEMBL242	Q92731	Estrogen receptor beta	94.62%	98.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.25%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.93%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.60%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.41%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.39%	89.00%
CHEMBL1255126	O15151	Protein Mdm4	87.26%	90.20%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.99%	95.50%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	83.49%	94.03%
CHEMBL2535	P11166	Glucose transporter	82.06%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.74%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590128
• LOTUS: LTS0059338
• wikiData: Q104170854