Penicisochroman J

Details

• Internal ID: 9ed06c8b-e966-40d6-968d-dfa5ea2a711d
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 8-hydroxy-3-methyl-1H-isochromen-4-one
• InChI: InChI=1S/C10H10O3/c1-6-10(12)7-3-2-4-9(11)8(7)5-13-6/h2-4,6,11H,5H2,1H3
• InChI Key: BXFMHHHDTOWXJZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₃
• Molecular Weight: 178.18 g/mol
• Exact Mass: 178.062994177 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.49
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• SCHEMBL6360159

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	-	0.5586	55.86%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7863	78.63%
OATP2B1 inhibitior	-	0.8642	86.42%
OATP1B1 inhibitior	+	0.9531	95.31%
OATP1B3 inhibitior	+	0.9772	97.72%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9593	95.93%
P-glycoprotein inhibitior	-	0.9861	98.61%
P-glycoprotein substrate	-	0.8453	84.53%
CYP3A4 substrate	-	0.5440	54.40%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8327	83.27%
CYP3A4 inhibition	-	0.9240	92.40%
CYP2C9 inhibition	-	0.8324	83.24%
CYP2C19 inhibition	-	0.5511	55.11%
CYP2D6 inhibition	-	0.9513	95.13%
CYP1A2 inhibition	+	0.9458	94.58%
CYP2C8 inhibition	-	0.9420	94.20%
CYP inhibitory promiscuity	-	0.7673	76.73%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6393	63.93%
Eye corrosion	-	0.9442	94.42%
Eye irritation	+	0.9093	90.93%
Skin irritation	+	0.5894	58.94%
Skin corrosion	-	0.9493	94.93%
Ames mutagenesis	+	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7917	79.17%
Micronuclear	+	0.5299	52.99%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	-	0.7307	73.07%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6817	68.17%
Estrogen receptor binding	-	0.8266	82.66%
Androgen receptor binding	-	0.7681	76.81%
Thyroid receptor binding	-	0.7914	79.14%
Glucocorticoid receptor binding	-	0.8972	89.72%
Aromatase binding	-	0.9247	92.47%
PPAR gamma	-	0.6624	66.24%
Honey bee toxicity	-	0.9606	96.06%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8409	84.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	97.77%	91.49%
CHEMBL2581	P07339	Cathepsin D	96.83%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.26%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.87%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.78%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.68%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.07%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.84%	96.09%
CHEMBL2535	P11166	Glucose transporter	85.22%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.97%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 69752713
• LOTUS: LTS0027353
• wikiData: Q77489398