Nigirpexin B

Details

• Internal ID: fcbf90a3-926f-4684-aac2-cb2b1156423e
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (3S)-7-methyl-3-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydro-1H-isochromen-6-ol
• InChI: InChI=1S/C15H18O2/c1-3-4-5-6-14-8-12-9-15(16)11(2)7-13(12)10-17-14/h3-7,9,14,16H,8,10H2,1-2H3/b4-3+,6-5+/t14-/m1/s1
• InChI Key: GRASXUWVZNVMSS-VCEDPINUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.27
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• (3S)-7-methyl-3-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydro-1H-isochromen-6-ol
• (3S)-7-methyl-3-((1E,3E)-penta-1,3-dienyl)-3,4-dihydro-1H-isochromen-6-ol
• RefChem:165838
• CHEBI:218067

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.8423	84.23%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7554	75.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8882	88.82%
OATP1B3 inhibitior	+	0.9735	97.35%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7279	72.79%
P-glycoprotein inhibitior	-	0.9427	94.27%
P-glycoprotein substrate	-	0.8381	83.81%
CYP3A4 substrate	-	0.5209	52.09%
CYP2C9 substrate	+	0.5929	59.29%
CYP2D6 substrate	-	0.6605	66.05%
CYP3A4 inhibition	-	0.6101	61.01%
CYP2C9 inhibition	-	0.5842	58.42%
CYP2C19 inhibition	+	0.7033	70.33%
CYP2D6 inhibition	-	0.8544	85.44%
CYP1A2 inhibition	+	0.8977	89.77%
CYP2C8 inhibition	-	0.7027	70.27%
CYP inhibitory promiscuity	+	0.6105	61.05%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9113	91.13%
Carcinogenicity (trinary)	Non-required	0.5196	51.96%
Eye corrosion	-	0.9724	97.24%
Eye irritation	+	0.5694	56.94%
Skin irritation	-	0.6655	66.55%
Skin corrosion	-	0.9338	93.38%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6851	68.51%
Micronuclear	-	0.5782	57.82%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.4809	48.09%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.9034	90.34%
Acute Oral Toxicity (c)	III	0.6055	60.55%
Estrogen receptor binding	+	0.7221	72.21%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5553	55.53%
Glucocorticoid receptor binding	-	0.7256	72.56%
Aromatase binding	-	0.6579	65.79%
PPAR gamma	+	0.5648	56.48%
Honey bee toxicity	-	0.9129	91.29%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.8822	88.22%

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	97.15%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	94.73%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	88.21%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	87.46%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.28%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.50%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.26%	89.00%
CHEMBL2581	P07339	Cathepsin D	84.64%	98.95%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.51%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.78%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684395
• LOTUS: LTS0165287
• wikiData: Q105015671