Nectriapyrone B

Details

• Internal ID: 1139f3ec-f259-409b-9d03-ad2e97ab2579
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: 8-hydroxy-6-methoxy-3,4,7-trimethylisochromen-1-one
• InChI: InChI=1S/C13H14O4/c1-6-8(3)17-13(15)11-9(6)5-10(16-4)7(2)12(11)14/h5,14H,1-4H3
• InChI Key: WTIBTFCLZMZRNM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₄
• Molecular Weight: 234.25 g/mol
• Exact Mass: 234.08920892 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.43
• 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	+	0.9741	97.41%
Caco-2	+	0.7748	77.48%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6806	68.06%
OATP2B1 inhibitior	-	0.8620	86.20%
OATP1B1 inhibitior	+	0.8433	84.33%
OATP1B3 inhibitior	+	0.9772	97.72%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7920	79.20%
P-glycoprotein inhibitior	-	0.8232	82.32%
P-glycoprotein substrate	-	0.9130	91.30%
CYP3A4 substrate	-	0.5344	53.44%
CYP2C9 substrate	-	0.5374	53.74%
CYP2D6 substrate	-	0.8728	87.28%
CYP3A4 inhibition	-	0.8509	85.09%
CYP2C9 inhibition	-	0.9518	95.18%
CYP2C19 inhibition	-	0.9088	90.88%
CYP2D6 inhibition	-	0.9310	93.10%
CYP1A2 inhibition	+	0.8575	85.75%
CYP2C8 inhibition	-	0.6160	61.60%
CYP inhibitory promiscuity	-	0.6848	68.48%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9513	95.13%
Carcinogenicity (trinary)	Non-required	0.5701	57.01%
Eye corrosion	-	0.9719	97.19%
Eye irritation	+	0.7786	77.86%
Skin irritation	-	0.7136	71.36%
Skin corrosion	-	0.9904	99.04%
Ames mutagenesis	+	0.5036	50.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.7627	76.27%
Micronuclear	+	0.8359	83.59%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.9650	96.50%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.8950	89.50%
Acute Oral Toxicity (c)	II	0.7019	70.19%
Estrogen receptor binding	-	0.5098	50.98%
Androgen receptor binding	-	0.5653	56.53%
Thyroid receptor binding	-	0.5633	56.33%
Glucocorticoid receptor binding	-	0.5727	57.27%
Aromatase binding	+	0.5836	58.36%
PPAR gamma	+	0.6476	64.76%
Honey bee toxicity	-	0.8997	89.97%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9396	93.96%

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	96.84%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.08%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.60%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.56%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.98%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.91%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.34%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.85%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.83%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.76%	99.23%
CHEMBL2535	P11166	Glucose transporter	81.06%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684332
• LOTUS: LTS0170265
• wikiData: Q105312554