Penicisochroman G

Details

• Internal ID: 0582e370-cb52-443c-a6d0-c99c2dacdb5a
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (2S)-7-methyl-2-propan-2-yl-9H-furo[3,2-h]isochromen-3-one
• InChI: InChI=1S/C15H16O3/c1-8(2)14-13(16)11-5-4-10-6-9(3)17-7-12(10)15(11)18-14/h4-6,8,14H,7H2,1-3H3/t14-/m0/s1
• InChI Key: SVFIJYQKYCVHPU-AWEZNQCLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₃
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.109944368 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.18
• H-Bond Acceptor: 3
• 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	+	1.0000	100.00%
Caco-2	+	0.7738	77.38%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8095	80.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9387	93.87%
OATP1B3 inhibitior	+	0.9764	97.64%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5747	57.47%
P-glycoprotein inhibitior	-	0.9180	91.80%
P-glycoprotein substrate	-	0.6818	68.18%
CYP3A4 substrate	+	0.5054	50.54%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.7844	78.44%
CYP3A4 inhibition	-	0.6194	61.94%
CYP2C9 inhibition	-	0.5773	57.73%
CYP2C19 inhibition	+	0.8388	83.88%
CYP2D6 inhibition	-	0.7564	75.64%
CYP1A2 inhibition	+	0.9630	96.30%
CYP2C8 inhibition	-	0.9295	92.95%
CYP inhibitory promiscuity	+	0.8640	86.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6131	61.31%
Eye corrosion	-	0.9789	97.89%
Eye irritation	-	0.6245	62.45%
Skin irritation	-	0.6349	63.49%
Skin corrosion	-	0.9423	94.23%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4418	44.18%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.6927	69.27%
skin sensitisation	+	0.4855	48.55%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.4520	45.20%
Acute Oral Toxicity (c)	III	0.6179	61.79%
Estrogen receptor binding	+	0.7844	78.44%
Androgen receptor binding	+	0.5651	56.51%
Thyroid receptor binding	-	0.6194	61.94%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5728	57.28%
PPAR gamma	-	0.4934	49.34%
Honey bee toxicity	-	0.7779	77.79%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9799	97.99%

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	97.62%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.10%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.23%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.04%	93.40%
CHEMBL1907	P15144	Aminopeptidase N	86.92%	93.31%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.33%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.12%	96.47%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.89%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.60%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.52%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.13%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.59%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	80.28%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.14%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101883282
• LOTUS: LTS0224275
• wikiData: Q105261925