Nigerasperone A

Details

• Internal ID: 9610d1e9-5df4-4471-9d7e-a31ec5e893b8
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
• IUPAC Name: 5-hydroxy-2-(hydroxymethyl)-6,8-dimethoxybenzo[g]chromen-4-one
• InChI: InChI=1S/C16H14O6/c1-20-9-3-8-4-13-15(11(18)5-10(7-17)22-13)16(19)14(8)12(6-9)21-2/h3-6,17,19H,7H2,1-2H3
• InChI Key: LKAPOZOEERMHTO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₆
• Molecular Weight: 302.28 g/mol
• Exact Mass: 302.07903816 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.16
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• 5-Hydroxy-2-(hydroxymethyl)-6,8-dimethoxybenzo[g]chromen-4-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9555	95.55%
Caco-2	+	0.6886	68.86%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7345	73.45%
OATP2B1 inhibitior	-	0.5711	57.11%
OATP1B1 inhibitior	+	0.8756	87.56%
OATP1B3 inhibitior	+	0.8736	87.36%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6150	61.50%
P-glycoprotein inhibitior	-	0.6919	69.19%
P-glycoprotein substrate	-	0.7825	78.25%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6235	62.35%
CYP2D6 substrate	-	0.8293	82.93%
CYP3A4 inhibition	-	0.5708	57.08%
CYP2C9 inhibition	-	0.7135	71.35%
CYP2C19 inhibition	-	0.5223	52.23%
CYP2D6 inhibition	-	0.7765	77.65%
CYP1A2 inhibition	+	0.5727	57.27%
CYP2C8 inhibition	-	0.7076	70.76%
CYP inhibitory promiscuity	+	0.5354	53.54%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6664	66.64%
Eye corrosion	-	0.9686	96.86%
Eye irritation	+	0.5701	57.01%
Skin irritation	-	0.8192	81.92%
Skin corrosion	-	0.9814	98.14%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7519	75.19%
Micronuclear	+	0.6059	60.59%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.8817	88.17%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7381	73.81%
Acute Oral Toxicity (c)	III	0.7140	71.40%
Estrogen receptor binding	+	0.8263	82.63%
Androgen receptor binding	+	0.7454	74.54%
Thyroid receptor binding	-	0.5127	51.27%
Glucocorticoid receptor binding	+	0.7691	76.91%
Aromatase binding	+	0.8857	88.57%
PPAR gamma	+	0.8739	87.39%
Honey bee toxicity	-	0.9007	90.07%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7149	71.49%
Fish aquatic toxicity	-	0.6365	63.65%

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	98.75%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.80%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.24%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.71%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.45%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.00%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.40%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.51%	99.15%
CHEMBL2581	P07339	Cathepsin D	86.33%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.61%	95.50%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.44%	94.42%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.31%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.96%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	82.77%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.98%	89.00%
CHEMBL4208	P20618	Proteasome component C5	80.20%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16127422
• LOTUS: LTS0053861
• wikiData: Q77281299