Floricolin O

Details

• Internal ID: 6a73e60c-7bd3-43d6-8345-b46404f526f2
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 3-methoxy-2-(4-methoxyphenyl)-5-phenylcyclohexa-2,5-diene-1,4-dione
• InChI: InChI=1S/C20H16O4/c1-23-15-10-8-14(9-11-15)18-17(21)12-16(19(22)20(18)24-2)13-6-4-3-5-7-13/h3-12H,1-2H3
• InChI Key: FPNDEVDKQBPTGH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆O₄
• Molecular Weight: 320.30 g/mol
• Exact Mass: 320.10485899 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.29
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 3-methoxy-2-(4-methoxyphenyl)-5-phenylcyclohexa-2,5-diene-1,4-dione
• RefChem:140751
• CHEMBL4218545
• CHEBI:210362

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.8837	88.37%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8722	87.22%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.9497	94.97%
OATP1B3 inhibitior	+	0.9608	96.08%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8863	88.63%
P-glycoprotein inhibitior	+	0.7380	73.80%
P-glycoprotein substrate	-	0.9602	96.02%
CYP3A4 substrate	-	0.5157	51.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7945	79.45%
CYP3A4 inhibition	-	0.5369	53.69%
CYP2C9 inhibition	-	0.6436	64.36%
CYP2C19 inhibition	+	0.7875	78.75%
CYP2D6 inhibition	-	0.9130	91.30%
CYP1A2 inhibition	+	0.7794	77.94%
CYP2C8 inhibition	-	0.7570	75.70%
CYP inhibitory promiscuity	+	0.8392	83.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7268	72.68%
Carcinogenicity (trinary)	Non-required	0.5167	51.67%
Eye corrosion	-	0.9852	98.52%
Eye irritation	+	0.5355	53.55%
Skin irritation	-	0.8075	80.75%
Skin corrosion	-	0.9780	97.80%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7440	74.40%
Micronuclear	+	0.6759	67.59%
Hepatotoxicity	-	0.5486	54.86%
skin sensitisation	-	0.7838	78.38%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.6591	65.91%
Acute Oral Toxicity (c)	III	0.5445	54.45%
Estrogen receptor binding	+	0.9509	95.09%
Androgen receptor binding	+	0.9695	96.95%
Thyroid receptor binding	+	0.6083	60.83%
Glucocorticoid receptor binding	+	0.7182	71.82%
Aromatase binding	+	0.7542	75.42%
PPAR gamma	+	0.5888	58.88%
Honey bee toxicity	-	0.8166	81.66%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.8100	81.00%
Fish aquatic toxicity	+	0.9946	99.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	98.13%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.35%	95.56%
CHEMBL2581	P07339	Cathepsin D	96.57%	98.95%
CHEMBL1907	P15144	Aminopeptidase N	93.29%	93.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.33%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.12%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.90%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.16%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.50%	97.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.02%	91.11%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	82.94%	92.67%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.78%	96.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.25%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.77%	99.23%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.86%	81.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590132
• LOTUS: LTS0024177
• wikiData: Q104166650