Pheofungin D

Details

• Internal ID: 4550fbf5-bb5a-4c17-b3d2-e8e6000d9146
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 3-(2,6-dihydroxy-4-methylphenoxy)-4,8-dihydroxy-1,10-dimethyl-7H-chromeno[4,3-b][1,4]benzothiazin-6-one
• InChI: InChI=1S/C24H19NO7S/c1-9-5-13(27)21(14(28)6-9)31-15-8-11(3)17-22(20(15)29)32-24(30)19-23(17)33-16-7-10(2)4-12(26)18(16)25-19/h4-8,25-29H,1-3H3
• InChI Key: RWTROTQAWAGBPN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₁₉NO₇S
• Molecular Weight: 465.50 g/mol
• Exact Mass: 465.08822312 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 5.54
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 2

Synonyms

• SCHEMBL14476213

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7478	74.78%
Caco-2	-	0.7109	71.09%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.3757	37.57%
OATP2B1 inhibitior	-	0.5657	56.57%
OATP1B1 inhibitior	+	0.8961	89.61%
OATP1B3 inhibitior	+	0.9086	90.86%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9067	90.67%
P-glycoprotein inhibitior	+	0.6238	62.38%
P-glycoprotein substrate	-	0.7881	78.81%
CYP3A4 substrate	+	0.5937	59.37%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8160	81.60%
CYP3A4 inhibition	-	0.8758	87.58%
CYP2C9 inhibition	-	0.8534	85.34%
CYP2C19 inhibition	-	0.5645	56.45%
CYP2D6 inhibition	-	0.8538	85.38%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	+	0.6265	62.65%
CYP inhibitory promiscuity	-	0.6128	61.28%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6065	60.65%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.7752	77.52%
Skin irritation	-	0.8035	80.35%
Skin corrosion	-	0.9434	94.34%
Ames mutagenesis	+	0.5036	50.36%
Human Ether-a-go-go-Related Gene inhibition	+	0.7640	76.40%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.6135	61.35%
skin sensitisation	-	0.8520	85.20%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.8549	85.49%
Acute Oral Toxicity (c)	III	0.6210	62.10%
Estrogen receptor binding	+	0.9309	93.09%
Androgen receptor binding	+	0.6859	68.59%
Thyroid receptor binding	+	0.7119	71.19%
Glucocorticoid receptor binding	+	0.8288	82.88%
Aromatase binding	+	0.6655	66.55%
PPAR gamma	+	0.8906	89.06%
Honey bee toxicity	-	0.8253	82.53%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9143	91.43%

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	98.86%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.01%	94.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.26%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.45%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.43%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.10%	99.15%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.07%	96.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.79%	96.21%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	92.44%	93.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.37%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	90.81%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.57%	99.23%
CHEMBL2581	P07339	Cathepsin D	88.40%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.19%	97.21%
CHEMBL4208	P20618	Proteasome component C5	85.76%	90.00%
CHEMBL3194	P02766	Transthyretin	81.11%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 56641736
• LOTUS: LTS0070447
• wikiData: Q77498332