Pheofungin C

Details

• Internal ID: 1bc53d61-70fc-42ba-8746-dc1957e44c8d
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 3-(2,3-dihydroxy-5-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)20(28)14(6-9)31-15-8-11(3)17-22(21(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: NNYOWPIPRRICQQ-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

• SCHEMBL14476214

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8526	85.26%
Caco-2	-	0.7843	78.43%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4869	48.69%
OATP2B1 inhibitior	+	0.5757	57.57%
OATP1B1 inhibitior	+	0.8995	89.95%
OATP1B3 inhibitior	+	0.9151	91.51%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7740	77.40%
P-glycoprotein inhibitior	+	0.6298	62.98%
P-glycoprotein substrate	-	0.7897	78.97%
CYP3A4 substrate	+	0.5849	58.49%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8225	82.25%
CYP3A4 inhibition	-	0.9072	90.72%
CYP2C9 inhibition	-	0.8616	86.16%
CYP2C19 inhibition	-	0.5628	56.28%
CYP2D6 inhibition	-	0.8580	85.80%
CYP1A2 inhibition	+	0.5425	54.25%
CYP2C8 inhibition	+	0.6552	65.52%
CYP inhibitory promiscuity	-	0.6630	66.30%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6023	60.23%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.7726	77.26%
Skin irritation	-	0.8086	80.86%
Skin corrosion	-	0.9504	95.04%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7724	77.24%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.6158	61.58%
skin sensitisation	-	0.8592	85.92%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.8012	80.12%
Acute Oral Toxicity (c)	III	0.6118	61.18%
Estrogen receptor binding	+	0.9445	94.45%
Androgen receptor binding	+	0.7103	71.03%
Thyroid receptor binding	+	0.6807	68.07%
Glucocorticoid receptor binding	+	0.8081	80.81%
Aromatase binding	+	0.7279	72.79%
PPAR gamma	+	0.8839	88.39%
Honey bee toxicity	-	0.8490	84.90%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9314	93.14%

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	99.16%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.55%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.24%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.32%	89.34%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.43%	96.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.94%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.18%	99.15%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.11%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	90.74%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.20%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.70%	89.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.58%	93.65%
CHEMBL3194	P02766	Transthyretin	87.77%	90.71%
CHEMBL2581	P07339	Cathepsin D	87.20%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	86.79%	83.57%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.65%	97.21%
CHEMBL4208	P20618	Proteasome component C5	81.89%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 56641735
• LOTUS: LTS0109326
• wikiData: Q77560009