Penicisochroman A

Details

• Internal ID: 1e6c2ca7-2958-4565-bcf5-4249f2ba11fc
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 7-methoxy-7-methyl-2-propan-2-ylidene-6,9-dihydrofuro[3,2-h]isochromen-3-one
• InChI: InChI=1S/C16H18O4/c1-9(2)14-13(17)11-6-5-10-7-16(3,18-4)19-8-12(10)15(11)20-14/h5-6H,7-8H2,1-4H3
• InChI Key: NGRZDIKBJVTCRQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₄
• Molecular Weight: 274.31 g/mol
• Exact Mass: 274.12050905 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.99
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9884	98.84%
Caco-2	+	0.8653	86.53%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7542	75.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9292	92.92%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6938	69.38%
P-glycoprotein inhibitior	-	0.8768	87.68%
P-glycoprotein substrate	-	0.7933	79.33%
CYP3A4 substrate	+	0.5780	57.80%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.8363	83.63%
CYP3A4 inhibition	+	0.8417	84.17%
CYP2C9 inhibition	-	0.6751	67.51%
CYP2C19 inhibition	+	0.7439	74.39%
CYP2D6 inhibition	-	0.7625	76.25%
CYP1A2 inhibition	+	0.6962	69.62%
CYP2C8 inhibition	-	0.8296	82.96%
CYP inhibitory promiscuity	+	0.6137	61.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5681	56.81%
Eye corrosion	-	0.9872	98.72%
Eye irritation	+	0.6421	64.21%
Skin irritation	-	0.7824	78.24%
Skin corrosion	-	0.9577	95.77%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7910	79.10%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.7060	70.60%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.7897	78.97%
Acute Oral Toxicity (c)	III	0.3941	39.41%
Estrogen receptor binding	+	0.7977	79.77%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5179	51.79%
Glucocorticoid receptor binding	+	0.7561	75.61%
Aromatase binding	+	0.6385	63.85%
PPAR gamma	+	0.7324	73.24%
Honey bee toxicity	-	0.7559	75.59%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9942	99.42%

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	97.80%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.67%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.49%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.46%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.75%	96.09%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	87.47%	95.53%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.81%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.54%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.87%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.23%	99.23%
CHEMBL4208	P20618	Proteasome component C5	81.50%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.90%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.88%	92.94%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.10%	85.30%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46849197
• LOTUS: LTS0000287
• wikiData: Q77368816