Penicimarin E

Details

• Internal ID: 67d06ea6-ac1f-4cbe-b18d-9f80ec3f7962
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: (6,8-dihydroxy-3-methyl-1-oxoisochromen-4-yl)methyl acetate
• SMILES (Canonical): CC1=C(C2=C(C(=CC(=C2)O)O)C(=O)O1)COC(=O)C
• SMILES (Isomeric): CC1=C(C2=C(C(=CC(=C2)O)O)C(=O)O1)COC(=O)C
• InChI: InChI=1S/C13H12O6/c1-6-10(5-18-7(2)14)9-3-8(15)4-11(16)12(9)13(17)19-6/h3-4,15-16H,5H2,1-2H3
• InChI Key: FTNRNAIIBOEQPZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₆
• Molecular Weight: 264.23 g/mol
• Exact Mass: 264.06338810 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.58
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9018	90.18%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7372	73.72%
OATP2B1 inhibitior	-	0.7114	71.14%
OATP1B1 inhibitior	+	0.8913	89.13%
OATP1B3 inhibitior	-	0.2759	27.59%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7562	75.62%
P-glycoprotein inhibitior	-	0.8756	87.56%
P-glycoprotein substrate	-	0.9002	90.02%
CYP3A4 substrate	+	0.5058	50.58%
CYP2C9 substrate	+	0.6622	66.22%
CYP2D6 substrate	-	0.8911	89.11%
CYP3A4 inhibition	-	0.7799	77.99%
CYP2C9 inhibition	+	0.5072	50.72%
CYP2C19 inhibition	-	0.6411	64.11%
CYP2D6 inhibition	-	0.9112	91.12%
CYP1A2 inhibition	-	0.5724	57.24%
CYP2C8 inhibition	-	0.5736	57.36%
CYP inhibitory promiscuity	-	0.5113	51.13%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7860	78.60%
Eye corrosion	-	0.9870	98.70%
Eye irritation	+	0.8986	89.86%
Skin irritation	-	0.7881	78.81%
Skin corrosion	-	0.9597	95.97%
Ames mutagenesis	+	0.5508	55.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.7042	70.42%
Micronuclear	+	0.5774	57.74%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.9164	91.64%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7135	71.35%
Acute Oral Toxicity (c)	III	0.7561	75.61%
Estrogen receptor binding	+	0.8249	82.49%
Androgen receptor binding	+	0.6531	65.31%
Thyroid receptor binding	-	0.7421	74.21%
Glucocorticoid receptor binding	+	0.5380	53.80%
Aromatase binding	+	0.6034	60.34%
PPAR gamma	+	0.6343	63.43%
Honey bee toxicity	-	0.9107	91.07%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6650	66.50%
Fish aquatic toxicity	+	0.9837	98.37%

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	98.66%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.94%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.61%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	92.25%	94.73%
CHEMBL2581	P07339	Cathepsin D	92.13%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.54%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.29%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.12%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.18%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.17%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.38%	99.23%
CHEMBL3194	P02766	Transthyretin	83.63%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.84%	99.15%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.61%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71664848
• LOTUS: LTS0036096
• wikiData: Q77495871