Neglectine A

Details

• Internal ID: 1df4ec52-138d-4c98-bbff-25e1882621a9
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: (2R)-1-[(3R,3aR,4S,5S,6aR)-4,5-dimethyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]-2-methylbutan-1-one
• InChI: InChI=1S/C13H22O3/c1-5-7(2)12(14)10-6-15-13-11(10)8(3)9(4)16-13/h7-11,13H,5-6H2,1-4H3/t7-,8-,9+,10+,11-,13-/m1/s1
• InChI Key: GELKPAAWBZNISO-KCRWSQEUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₃
• Molecular Weight: 226.31 g/mol
• Exact Mass: 226.15689456 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.25
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.8848	88.48%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5030	50.30%
OATP2B1 inhibitior	-	0.8467	84.67%
OATP1B1 inhibitior	+	0.8724	87.24%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7609	76.09%
P-glycoprotein inhibitior	-	0.8800	88.00%
P-glycoprotein substrate	-	0.7520	75.20%
CYP3A4 substrate	-	0.5702	57.02%
CYP2C9 substrate	-	0.6124	61.24%
CYP2D6 substrate	-	0.7832	78.32%
CYP3A4 inhibition	-	0.9352	93.52%
CYP2C9 inhibition	-	0.7319	73.19%
CYP2C19 inhibition	-	0.7182	71.82%
CYP2D6 inhibition	-	0.9367	93.67%
CYP1A2 inhibition	+	0.5127	51.27%
CYP2C8 inhibition	-	0.9295	92.95%
CYP inhibitory promiscuity	-	0.7735	77.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5788	57.88%
Eye corrosion	-	0.8750	87.50%
Eye irritation	-	0.7353	73.53%
Skin irritation	-	0.7110	71.10%
Skin corrosion	-	0.9436	94.36%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6640	66.40%
Micronuclear	-	0.7641	76.41%
Hepatotoxicity	+	0.5681	56.81%
skin sensitisation	-	0.5983	59.83%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7886	78.86%
Acute Oral Toxicity (c)	III	0.6436	64.36%
Estrogen receptor binding	+	0.5376	53.76%
Androgen receptor binding	-	0.5180	51.80%
Thyroid receptor binding	+	0.5749	57.49%
Glucocorticoid receptor binding	-	0.6411	64.11%
Aromatase binding	-	0.8730	87.30%
PPAR gamma	-	0.7692	76.92%
Honey bee toxicity	-	0.9241	92.41%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.8844	88.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.14%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.31%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.31%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.58%	96.61%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.55%	90.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.92%	96.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.96%	98.75%
CHEMBL226	P30542	Adenosine A1 receptor	86.70%	95.93%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.39%	89.34%
CHEMBL221	P23219	Cyclooxygenase-1	84.71%	90.17%
CHEMBL4072	P07858	Cathepsin B	84.48%	93.67%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.97%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.47%	91.11%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.56%	89.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683296
• LOTUS: LTS0143328
• wikiData: Q105007219