Aegyptolidine B

Details

• Internal ID: a974cae3-ac21-4e8d-bc76-f0a897ba5b1e
• Taxonomy: Benzenoids > Phenols > 4-alkoxyphenols
• IUPAC Name: (3S,4S,5R)-3-chloro-5-(hydroxymethyl)-4-(4-hydroxyphenoxy)pyrrolidin-2-one
• InChI: InChI=1S/C11H12ClNO4/c12-9-10(8(5-14)13-11(9)16)17-7-3-1-6(15)2-4-7/h1-4,8-10,14-15H,5H2,(H,13,16)/t8-,9+,10+/m1/s1
• InChI Key: CVICVWIGLPZPJX-UTLUCORTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂ClNO₄
• Molecular Weight: 257.67 g/mol
• Exact Mass: 257.0454856 g/mol
• Topological Polar Surface Area (TPSA): 78.80 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.24
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.5104	51.04%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7691	76.91%
OATP2B1 inhibitior	-	0.8612	86.12%
OATP1B1 inhibitior	+	0.8723	87.23%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9577	95.77%
P-glycoprotein inhibitior	-	0.9617	96.17%
P-glycoprotein substrate	-	0.8604	86.04%
CYP3A4 substrate	-	0.5111	51.11%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.7974	79.74%
CYP3A4 inhibition	-	0.9270	92.70%
CYP2C9 inhibition	-	0.8081	80.81%
CYP2C19 inhibition	-	0.7333	73.33%
CYP2D6 inhibition	-	0.7536	75.36%
CYP1A2 inhibition	+	0.6062	60.62%
CYP2C8 inhibition	+	0.5110	51.10%
CYP inhibitory promiscuity	-	0.7170	71.70%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6092	60.92%
Carcinogenicity (trinary)	Non-required	0.6512	65.12%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.9637	96.37%
Skin irritation	-	0.7761	77.61%
Skin corrosion	-	0.9412	94.12%
Ames mutagenesis	-	0.6054	60.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5945	59.45%
Micronuclear	+	0.7059	70.59%
Hepatotoxicity	-	0.6333	63.33%
skin sensitisation	-	0.8007	80.07%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.7395	73.95%
Acute Oral Toxicity (c)	III	0.7288	72.88%
Estrogen receptor binding	+	0.6474	64.74%
Androgen receptor binding	+	0.5903	59.03%
Thyroid receptor binding	-	0.6024	60.24%
Glucocorticoid receptor binding	+	0.6207	62.07%
Aromatase binding	+	0.6058	60.58%
PPAR gamma	+	0.6972	69.72%
Honey bee toxicity	-	0.8077	80.77%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5503	55.03%
Fish aquatic toxicity	-	0.6332	63.32%

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	96.94%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.94%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.99%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.64%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.37%	86.92%
CHEMBL242	Q92731	Estrogen receptor beta	87.21%	98.35%
CHEMBL4208	P20618	Proteasome component C5	86.86%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.14%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.67%	98.95%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.92%	85.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.71%	94.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.71%	89.67%
CHEMBL2996	Q05655	Protein kinase C delta	82.52%	97.79%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.87%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.86%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.68%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585485
• LOTUS: LTS0087029
• wikiData: Q77423636