Penicisochroman E

Details

• Internal ID: be55861a-482a-46f9-a170-54feb1b4f9a4
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (4S)-3-methyl-3,4-dihydro-1H-isochromene-4,8-diol
• InChI: InChI=1S/C10H12O3/c1-6-10(12)7-3-2-4-9(11)8(7)5-13-6/h2-4,6,10-12H,5H2,1H3/t6?,10-/m1/s1
• InChI Key: BFAPKXQOLRZYTB-PHUNFMHTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.078644241 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.34
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9837	98.37%
Caco-2	-	0.6134	61.34%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7190	71.90%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.9461	94.61%
OATP1B3 inhibitior	+	0.9716	97.16%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9736	97.36%
P-glycoprotein inhibitior	-	0.9860	98.60%
P-glycoprotein substrate	-	0.8202	82.02%
CYP3A4 substrate	-	0.5256	52.56%
CYP2C9 substrate	-	0.5852	58.52%
CYP2D6 substrate	+	0.3630	36.30%
CYP3A4 inhibition	-	0.9552	95.52%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.6544	65.44%
CYP2D6 inhibition	-	0.8664	86.64%
CYP1A2 inhibition	+	0.8914	89.14%
CYP2C8 inhibition	-	0.7544	75.44%
CYP inhibitory promiscuity	-	0.5586	55.86%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5884	58.84%
Eye corrosion	-	0.9724	97.24%
Eye irritation	-	0.5721	57.21%
Skin irritation	-	0.5229	52.29%
Skin corrosion	-	0.8968	89.68%
Ames mutagenesis	+	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7226	72.26%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	-	0.7817	78.17%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6316	63.16%
Acute Oral Toxicity (c)	III	0.5799	57.99%
Estrogen receptor binding	-	0.7532	75.32%
Androgen receptor binding	-	0.7060	70.60%
Thyroid receptor binding	-	0.7192	71.92%
Glucocorticoid receptor binding	-	0.7932	79.32%
Aromatase binding	-	0.9214	92.14%
PPAR gamma	-	0.6110	61.10%
Honey bee toxicity	-	0.9631	96.31%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.8152	81.52%

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	95.08%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.34%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.65%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.69%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	84.36%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.04%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.36%	93.99%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.55%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.29%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 133616946
• LOTUS: LTS0223396
• wikiData: Q77492766