Cyclipostin E

Details

• Internal ID: c5acbe3c-cee1-46f6-b3a9-df972338e462
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3R,8aR)-3-(16-hydroxyhexadecoxy)-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
• InChI: InChI=1S/C23H41O7P/c1-20-22-21(18-27-23(22)25)19-29-31(26,30-20)28-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-24/h21,24H,2-19H2,1H3/t21-,31-/m1/s1
• InChI Key: OICNZFJRPGLYMO-ROTAYESASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₄₁O₇P
• Molecular Weight: 460.50 g/mol
• Exact Mass: 460.25899064 g/mol
• Topological Polar Surface Area (TPSA): 91.30 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 6.06
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9262	92.62%
Caco-2	-	0.7167	71.67%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7362	73.62%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.9244	92.44%
OATP1B3 inhibitior	+	0.9449	94.49%
MATE1 inhibitior	-	0.7412	74.12%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.5865	58.65%
P-glycoprotein inhibitior	-	0.5325	53.25%
P-glycoprotein substrate	-	0.7464	74.64%
CYP3A4 substrate	+	0.5948	59.48%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.7969	79.69%
CYP2C9 inhibition	-	0.7954	79.54%
CYP2C19 inhibition	-	0.7516	75.16%
CYP2D6 inhibition	-	0.8798	87.98%
CYP1A2 inhibition	-	0.7492	74.92%
CYP2C8 inhibition	-	0.7362	73.62%
CYP inhibitory promiscuity	-	0.9335	93.35%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9138	91.38%
Carcinogenicity (trinary)	Non-required	0.4551	45.51%
Eye corrosion	-	0.9550	95.50%
Eye irritation	-	0.5447	54.47%
Skin irritation	-	0.7491	74.91%
Skin corrosion	-	0.9100	91.00%
Ames mutagenesis	-	0.6454	64.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3829	38.29%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.6005	60.05%
skin sensitisation	-	0.8489	84.89%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.7082	70.82%
Acute Oral Toxicity (c)	III	0.4640	46.40%
Estrogen receptor binding	+	0.7336	73.36%
Androgen receptor binding	+	0.7889	78.89%
Thyroid receptor binding	-	0.5158	51.58%
Glucocorticoid receptor binding	-	0.4677	46.77%
Aromatase binding	+	0.5243	52.43%
PPAR gamma	+	0.6314	63.14%
Honey bee toxicity	-	0.8793	87.93%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7105	71.05%
Fish aquatic toxicity	+	0.8735	87.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.31%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.09%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.58%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.65%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.23%	90.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.43%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.94%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.79%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	82.71%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.52%	99.23%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.67%	91.24%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.13%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.03%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10939480
• LOTUS: LTS0222114
• wikiData: Q77506272