Penicisochroman H

Details

• Internal ID: fba5da41-36b7-410e-8d8a-21d2852258ff
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (2S)-2-hydroxy-7-methyl-2-propan-2-yl-9H-furo[3,2-h]isochromen-3-one
• InChI: InChI=1S/C15H16O4/c1-8(2)15(17)14(16)11-5-4-10-6-9(3)18-7-12(10)13(11)19-15/h4-6,8,17H,7H2,1-3H3/t15-/m0/s1
• InChI Key: AGQPNYJENDWLLV-HNNXBMFYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.50
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9887	98.87%
Caco-2	+	0.8055	80.55%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8011	80.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9384	93.84%
OATP1B3 inhibitior	+	0.9525	95.25%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6170	61.70%
P-glycoprotein inhibitior	-	0.9315	93.15%
P-glycoprotein substrate	-	0.7512	75.12%
CYP3A4 substrate	+	0.5240	52.40%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.8120	81.20%
CYP3A4 inhibition	-	0.6077	60.77%
CYP2C9 inhibition	-	0.5467	54.67%
CYP2C19 inhibition	+	0.6738	67.38%
CYP2D6 inhibition	-	0.7924	79.24%
CYP1A2 inhibition	+	0.7614	76.14%
CYP2C8 inhibition	-	0.8927	89.27%
CYP inhibitory promiscuity	+	0.5138	51.38%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5519	55.19%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.6638	66.38%
Skin irritation	-	0.6361	63.61%
Skin corrosion	-	0.9387	93.87%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6302	63.02%
Micronuclear	-	0.5026	50.26%
Hepatotoxicity	+	0.7449	74.49%
skin sensitisation	-	0.6376	63.76%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.6135	61.35%
Acute Oral Toxicity (c)	III	0.4651	46.51%
Estrogen receptor binding	+	0.8158	81.58%
Androgen receptor binding	+	0.6473	64.73%
Thyroid receptor binding	+	0.6128	61.28%
Glucocorticoid receptor binding	-	0.5073	50.73%
Aromatase binding	+	0.5505	55.05%
PPAR gamma	+	0.6277	62.77%
Honey bee toxicity	-	0.8785	87.85%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9879	98.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.23%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	96.89%	91.49%
CHEMBL4040	P28482	MAP kinase ERK2	94.99%	83.82%
CHEMBL4208	P20618	Proteasome component C5	93.51%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.85%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.37%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.90%	85.14%
CHEMBL3492	P49721	Proteasome Macropain subunit	90.46%	90.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.08%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.05%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.49%	96.77%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.26%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.83%	99.23%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.62%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101883283
• LOTUS: LTS0028943
• wikiData: Q105095156