Ningalin A

Details

• Internal ID: 83749725-c891-43bb-a39c-900b656e699f
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 6,7-dihydroxycoumarins
• IUPAC Name: 5,6,18,19-tetrahydroxy-9,15-dioxa-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,16,18,20-octaene-10,14-dione
• InChI: InChI=1S/C18H9NO8/c20-7-1-5-11(3-9(7)22)26-17(24)15-13(5)14-6-2-8(21)10(23)4-12(6)27-18(25)16(14)19-15/h1-4,19-23H
• InChI Key: TZFRSABFINCNDG-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₉NO₈
• Molecular Weight: 367.30 g/mol
• Exact Mass: 367.03281625 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.36
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 0

Synonyms

• CHEMBL1214355
• TZFRSABFINCNDG-UHFFFAOYSA-
• InChI=1/C18H9NO8/c20-7-1-5-11(3-9(7)22)26-17(24)15-13(5)14-6-2-8(21)10(23)4-12(6)27-18(25)16(14)19-15/h1-4,19-23H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9187	91.87%
Caco-2	-	0.8646	86.46%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5300	53.00%
OATP2B1 inhibitior	-	0.5485	54.85%
OATP1B1 inhibitior	+	0.9503	95.03%
OATP1B3 inhibitior	+	0.9567	95.67%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8318	83.18%
P-glycoprotein inhibitior	-	0.8874	88.74%
P-glycoprotein substrate	-	0.9396	93.96%
CYP3A4 substrate	-	0.6355	63.55%
CYP2C9 substrate	-	0.8212	82.12%
CYP2D6 substrate	-	0.8387	83.87%
CYP3A4 inhibition	-	0.9285	92.85%
CYP2C9 inhibition	-	0.8219	82.19%
CYP2C19 inhibition	-	0.7492	74.92%
CYP2D6 inhibition	-	0.8616	86.16%
CYP1A2 inhibition	+	0.7923	79.23%
CYP2C8 inhibition	-	0.9166	91.66%
CYP inhibitory promiscuity	-	0.9080	90.80%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6787	67.87%
Eye corrosion	-	0.9941	99.41%
Eye irritation	-	0.5796	57.96%
Skin irritation	-	0.7588	75.88%
Skin corrosion	-	0.9604	96.04%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8879	88.79%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8344	83.44%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.7698	76.98%
Acute Oral Toxicity (c)	III	0.3705	37.05%
Estrogen receptor binding	+	0.8502	85.02%
Androgen receptor binding	+	0.8534	85.34%
Thyroid receptor binding	-	0.5540	55.40%
Glucocorticoid receptor binding	+	0.8523	85.23%
Aromatase binding	+	0.7120	71.20%
PPAR gamma	+	0.7872	78.72%
Honey bee toxicity	-	0.8723	87.23%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.7577	75.77%

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%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.74%	94.45%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	92.29%	93.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.48%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.03%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.68%	94.00%
CHEMBL2581	P07339	Cathepsin D	86.83%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.16%	99.23%
CHEMBL213	P08588	Beta-1 adrenergic receptor	86.03%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.99%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.51%	90.71%
CHEMBL2535	P11166	Glucose transporter	80.07%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10785171
• LOTUS: LTS0186199
• wikiData: Q105268124