Floricolin U

Details

• Internal ID: 50c82e9a-618e-41b2-bd2f-520f3e69a07d
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls
• IUPAC Name: 2-[2,3,6-trimethoxy-4-(4-methoxyphenyl)phenyl]phenol
• InChI: InChI=1S/C22H22O5/c1-24-15-11-9-14(10-12-15)17-13-19(25-2)20(22(27-4)21(17)26-3)16-7-5-6-8-18(16)23/h5-13,23H,1-4H3
• InChI Key: IEKFQSIGCAHNDA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₂O₅
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.14672380 g/mol
• Topological Polar Surface Area (TPSA): 57.20 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.76
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• CHEMBL4215070

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9895	98.95%
Caco-2	+	0.8059	80.59%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8847	88.47%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9122	91.22%
OATP1B3 inhibitior	+	0.9386	93.86%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9023	90.23%
P-glycoprotein inhibitior	+	0.6050	60.50%
P-glycoprotein substrate	-	0.9016	90.16%
CYP3A4 substrate	+	0.5423	54.23%
CYP2C9 substrate	-	0.7845	78.45%
CYP2D6 substrate	+	0.4222	42.22%
CYP3A4 inhibition	-	0.7715	77.15%
CYP2C9 inhibition	-	0.9415	94.15%
CYP2C19 inhibition	+	0.5994	59.94%
CYP2D6 inhibition	-	0.9337	93.37%
CYP1A2 inhibition	+	0.5492	54.92%
CYP2C8 inhibition	+	0.8399	83.99%
CYP inhibitory promiscuity	+	0.6534	65.34%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7450	74.50%
Carcinogenicity (trinary)	Non-required	0.5469	54.69%
Eye corrosion	-	0.9752	97.52%
Eye irritation	+	0.5848	58.48%
Skin irritation	-	0.7860	78.60%
Skin corrosion	-	0.9712	97.12%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3954	39.54%
Micronuclear	-	0.5167	51.67%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.9092	90.92%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.5868	58.68%
Acute Oral Toxicity (c)	III	0.6352	63.52%
Estrogen receptor binding	+	0.9494	94.94%
Androgen receptor binding	+	0.9229	92.29%
Thyroid receptor binding	+	0.8549	85.49%
Glucocorticoid receptor binding	+	0.8319	83.19%
Aromatase binding	+	0.7745	77.45%
PPAR gamma	+	0.7533	75.33%
Honey bee toxicity	-	0.9392	93.92%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5951	59.51%
Fish aquatic toxicity	+	0.9600	96.00%

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	97.04%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.00%	99.15%
CHEMBL2581	P07339	Cathepsin D	94.07%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.00%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.93%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.75%	96.09%
CHEMBL2535	P11166	Glucose transporter	93.15%	98.75%
CHEMBL4208	P20618	Proteasome component C5	90.49%	90.00%
CHEMBL1907	P15144	Aminopeptidase N	90.24%	93.31%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.80%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.35%	99.17%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	89.01%	91.79%
CHEMBL2056	P21728	Dopamine D1 receptor	86.69%	91.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.59%	95.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.37%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590127
• LOTUS: LTS0271873
• wikiData: Q104168707