Plakorstatin 2

Details

• Internal ID: 36265808-0392-4def-99b6-a520c69a919c
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-2-[(2S,3R)-3-ethyloxiran-2-yl]but-1-enyl]dioxan-3-yl]acetate
• InChI: InChI=1S/C19H32O5/c1-6-13-11-19(9-4,24-23-16(13)10-17(20)21-5)12-14(7-2)18-15(8-3)22-18/h12-13,15-16,18H,6-11H2,1-5H3/b14-12+/t13-,15+,16-,18-,19+/m0/s1
• InChI Key: CFXNHQNIKKFEDQ-SIQOOVPDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₅
• Molecular Weight: 340.50 g/mol
• Exact Mass: 340.22497412 g/mol
• Topological Polar Surface Area (TPSA): 57.30 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.96
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

• CHEMBL506384

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9714	97.14%
Caco-2	+	0.7459	74.59%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6746	67.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9017	90.17%
OATP1B3 inhibitior	+	0.9467	94.67%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7477	74.77%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.6340	63.40%
CYP3A4 substrate	+	0.5858	58.58%
CYP2C9 substrate	-	0.5918	59.18%
CYP2D6 substrate	-	0.8708	87.08%
CYP3A4 inhibition	-	0.8116	81.16%
CYP2C9 inhibition	-	0.7577	75.77%
CYP2C19 inhibition	-	0.5908	59.08%
CYP2D6 inhibition	-	0.9285	92.85%
CYP1A2 inhibition	-	0.7172	71.72%
CYP2C8 inhibition	-	0.5855	58.55%
CYP inhibitory promiscuity	-	0.6547	65.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7513	75.13%
Carcinogenicity (trinary)	Non-required	0.6623	66.23%
Eye corrosion	-	0.9605	96.05%
Eye irritation	-	0.9022	90.22%
Skin irritation	-	0.6928	69.28%
Skin corrosion	-	0.9681	96.81%
Ames mutagenesis	-	0.5854	58.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4007	40.07%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	-	0.6341	63.41%
skin sensitisation	-	0.6033	60.33%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6492	64.92%
Acute Oral Toxicity (c)	III	0.5187	51.87%
Estrogen receptor binding	+	0.8007	80.07%
Androgen receptor binding	-	0.4894	48.94%
Thyroid receptor binding	+	0.7451	74.51%
Glucocorticoid receptor binding	+	0.7062	70.62%
Aromatase binding	-	0.5388	53.88%
PPAR gamma	+	0.5914	59.14%
Honey bee toxicity	-	0.8317	83.17%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9558	95.58%

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	96.76%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.49%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.06%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.26%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.84%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	85.60%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.13%	94.33%
CHEMBL4208	P20618	Proteasome component C5	84.39%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.04%	92.62%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.99%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.85%	95.50%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	80.26%	93.85%
CHEMBL340	P08684	Cytochrome P450 3A4	80.05%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44585488
• LOTUS: LTS0061166
• wikiData: Q104957218