Penicimarin F

Details

• Internal ID: 708081f5-4193-454e-b272-2fd36af559d4
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: 6,8-dihydroxy-3,4-bis(hydroxymethyl)isochromen-1-one
• InChI: InChI=1S/C11H10O6/c12-3-7-6-1-5(14)2-8(15)10(6)11(16)17-9(7)4-13/h1-2,12-15H,3-4H2
• InChI Key: BMXXWGOJVOYVJX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₆
• Molecular Weight: 238.19 g/mol
• Exact Mass: 238.04773803 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): 0.19
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

• 6,8-dihydroxy-3,4-bis(hydroxymethyl)isochromen-1-one
• RefChem:170963
• CHEMBL2332663
• CHEBI:198576

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6467	64.67%
Caco-2	-	0.6491	64.91%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5591	55.91%
OATP2B1 inhibitior	-	0.6937	69.37%
OATP1B1 inhibitior	+	0.8398	83.98%
OATP1B3 inhibitior	+	0.8774	87.74%
MATE1 inhibitior	-	0.5200	52.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9057	90.57%
P-glycoprotein inhibitior	-	0.9547	95.47%
P-glycoprotein substrate	-	0.9246	92.46%
CYP3A4 substrate	-	0.5808	58.08%
CYP2C9 substrate	-	0.5401	54.01%
CYP2D6 substrate	-	0.8721	87.21%
CYP3A4 inhibition	-	0.8188	81.88%
CYP2C9 inhibition	-	0.7354	73.54%
CYP2C19 inhibition	-	0.7762	77.62%
CYP2D6 inhibition	-	0.8805	88.05%
CYP1A2 inhibition	-	0.8533	85.33%
CYP2C8 inhibition	-	0.7425	74.25%
CYP inhibitory promiscuity	-	0.5835	58.35%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6547	65.47%
Eye corrosion	-	0.9912	99.12%
Eye irritation	+	0.9556	95.56%
Skin irritation	-	0.7728	77.28%
Skin corrosion	-	0.9616	96.16%
Ames mutagenesis	+	0.5136	51.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.7942	79.42%
Micronuclear	+	0.5959	59.59%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8488	84.88%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.7331	73.31%
Acute Oral Toxicity (c)	III	0.4098	40.98%
Estrogen receptor binding	-	0.5926	59.26%
Androgen receptor binding	+	0.6445	64.45%
Thyroid receptor binding	-	0.7214	72.14%
Glucocorticoid receptor binding	+	0.8027	80.27%
Aromatase binding	+	0.5289	52.89%
PPAR gamma	+	0.8011	80.11%
Honey bee toxicity	-	0.8815	88.15%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.8512	85.12%

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	98.83%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.07%	89.00%
CHEMBL2581	P07339	Cathepsin D	89.06%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.07%	95.56%
CHEMBL3194	P02766	Transthyretin	85.89%	90.71%
CHEMBL1929	P47989	Xanthine dehydrogenase	85.68%	96.12%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.54%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.52%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	85.17%	94.73%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.02%	93.99%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.67%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	82.41%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.24%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.67%	86.92%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.56%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71664849
• LOTUS: LTS0176654
• wikiData: Q75062291