Penicitol C

Details

• Internal ID: b07effd2-39b9-45e9-9473-e725c211b3d6
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: (1S)-6-hydroxy-1-methoxy-8-methyl-2,3-dihydro-1H-cyclopenta[c]isochromen-5-one
• InChI: InChI=1S/C14H14O4/c1-7-5-8-12(9(15)6-7)14(16)18-11-4-3-10(17-2)13(8)11/h5-6,10,15H,3-4H2,1-2H3/t10-/m0/s1
• InChI Key: BRXZPQCUSKJYDB-JTQLQIEISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₄
• Molecular Weight: 246.26 g/mol
• Exact Mass: 246.08920892 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.44
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL3422274

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9828	98.28%
Caco-2	+	0.8859	88.59%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6632	66.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9349	93.49%
OATP1B3 inhibitior	+	0.9520	95.20%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7608	76.08%
P-glycoprotein inhibitior	-	0.8764	87.64%
P-glycoprotein substrate	-	0.8966	89.66%
CYP3A4 substrate	+	0.5549	55.49%
CYP2C9 substrate	+	0.7031	70.31%
CYP2D6 substrate	-	0.8659	86.59%
CYP3A4 inhibition	-	0.7779	77.79%
CYP2C9 inhibition	-	0.7453	74.53%
CYP2C19 inhibition	-	0.6226	62.26%
CYP2D6 inhibition	-	0.8005	80.05%
CYP1A2 inhibition	+	0.8412	84.12%
CYP2C8 inhibition	-	0.7017	70.17%
CYP inhibitory promiscuity	-	0.7751	77.51%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6919	69.19%
Eye corrosion	-	0.9793	97.93%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.7201	72.01%
Skin corrosion	-	0.9535	95.35%
Ames mutagenesis	-	0.5264	52.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.6032	60.32%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5803	58.03%
skin sensitisation	-	0.9046	90.46%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8328	83.28%
Acute Oral Toxicity (c)	III	0.4490	44.90%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.6727	67.27%
Thyroid receptor binding	-	0.5486	54.86%
Glucocorticoid receptor binding	+	0.5496	54.96%
Aromatase binding	-	0.6688	66.88%
PPAR gamma	+	0.8018	80.18%
Honey bee toxicity	-	0.8719	87.19%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8449	84.49%

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	99.42%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.75%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.42%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.92%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.66%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.71%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.37%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.73%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.28%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.75%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.50%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.43%	85.14%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.73%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	82.52%	94.73%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.79%	93.40%
CHEMBL340	P08684	Cytochrome P450 3A4	81.00%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101911866
• LOTUS: LTS0000678
• wikiData: Q77510647