Nigirpexin A

Details

• Internal ID: e770930b-0311-4338-a48a-05a5c80dcf5e
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (3S)-8-hydroxy-7-methyl-3-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydroisochromen-1-one
• InChI: InChI=1S/C15H16O3/c1-3-4-5-6-12-9-11-8-7-10(2)14(16)13(11)15(17)18-12/h3-8,12,16H,9H2,1-2H3/b4-3+,6-5+/t12-/m1/s1
• InChI Key: IOUZLGAJKCJHJT-KANVGOIPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₃
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.109944368 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9911	99.11%
Caco-2	+	0.7346	73.46%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7339	73.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8358	83.58%
OATP1B3 inhibitior	+	0.9909	99.09%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.5957	59.57%
P-glycoprotein inhibitior	-	0.8478	84.78%
P-glycoprotein substrate	-	0.8678	86.78%
CYP3A4 substrate	+	0.5217	52.17%
CYP2C9 substrate	+	0.6290	62.90%
CYP2D6 substrate	-	0.8471	84.71%
CYP3A4 inhibition	-	0.7591	75.91%
CYP2C9 inhibition	-	0.5815	58.15%
CYP2C19 inhibition	-	0.6666	66.66%
CYP2D6 inhibition	-	0.9016	90.16%
CYP1A2 inhibition	-	0.5268	52.68%
CYP2C8 inhibition	-	0.7674	76.74%
CYP inhibitory promiscuity	-	0.6690	66.90%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Non-required	0.4952	49.52%
Eye corrosion	-	0.9716	97.16%
Eye irritation	-	0.5598	55.98%
Skin irritation	+	0.5678	56.78%
Skin corrosion	-	0.9464	94.64%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4913	49.13%
Micronuclear	+	0.7418	74.18%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.6207	62.07%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6912	69.12%
Acute Oral Toxicity (c)	II	0.4702	47.02%
Estrogen receptor binding	+	0.7134	71.34%
Androgen receptor binding	+	0.7241	72.41%
Thyroid receptor binding	-	0.5253	52.53%
Glucocorticoid receptor binding	-	0.5751	57.51%
Aromatase binding	-	0.5368	53.68%
PPAR gamma	+	0.5677	56.77%
Honey bee toxicity	-	0.9218	92.18%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9215	92.15%

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	96.17%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.06%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	92.04%	91.49%
CHEMBL2581	P07339	Cathepsin D	91.05%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.88%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.04%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.37%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.90%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684394
• LOTUS: LTS0196724
• wikiData: Q105116911