Floricolin D

Details

• Internal ID: 9264db13-2dfa-473c-9b83-558399cfdeb2
• Taxonomy: Benzenoids > Phenols > Benzenediols > Hydroquinones
• IUPAC Name: 2-(2,5-dihydroxyphenyl)-3-methoxy-5-phenylcyclohexa-2,5-diene-1,4-dione
• InChI: InChI=1S/C19H14O5/c1-24-19-17(14-9-12(20)7-8-15(14)21)16(22)10-13(18(19)23)11-5-3-2-4-6-11/h2-10,20-21H,1H3
• InChI Key: SXCJKCZJKCOFJN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₄O₅
• Molecular Weight: 322.30 g/mol
• Exact Mass: 322.08412354 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.69
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• 2-(2,5-dihydroxyphenyl)-3-methoxy-5-phenylcyclohexa-2,5-diene-1,4-dione
• RefChem:140740
• CHEMBL3941066
• CHEBI:205731

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9914	99.14%
Caco-2	-	0.6495	64.95%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8612	86.12%
OATP2B1 inhibitior	-	0.5806	58.06%
OATP1B1 inhibitior	+	0.9222	92.22%
OATP1B3 inhibitior	+	0.9464	94.64%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6257	62.57%
P-glycoprotein inhibitior	-	0.7262	72.62%
P-glycoprotein substrate	-	0.8738	87.38%
CYP3A4 substrate	+	0.5137	51.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.9131	91.31%
CYP2C9 inhibition	+	0.8775	87.75%
CYP2C19 inhibition	+	0.8177	81.77%
CYP2D6 inhibition	-	0.8383	83.83%
CYP1A2 inhibition	+	0.8879	88.79%
CYP2C8 inhibition	+	0.5349	53.49%
CYP inhibitory promiscuity	+	0.7670	76.70%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7378	73.78%
Carcinogenicity (trinary)	Non-required	0.5632	56.32%
Eye corrosion	-	0.9875	98.75%
Eye irritation	+	0.8088	80.88%
Skin irritation	-	0.7099	70.99%
Skin corrosion	-	0.9207	92.07%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6912	69.12%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.7921	79.21%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.5755	57.55%
Acute Oral Toxicity (c)	IV	0.4544	45.44%
Estrogen receptor binding	+	0.8955	89.55%
Androgen receptor binding	+	0.9046	90.46%
Thyroid receptor binding	-	0.4936	49.36%
Glucocorticoid receptor binding	+	0.7978	79.78%
Aromatase binding	+	0.6498	64.98%
PPAR gamma	+	0.6595	65.95%
Honey bee toxicity	-	0.8060	80.60%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9931	99.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.15%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.20%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.92%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.61%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.39%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.05%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.28%	96.09%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	84.20%	80.78%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	83.04%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.78%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	80.55%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.38%	94.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.01%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 137265361
• LOTUS: LTS0254877
• wikiData: Q104197743