Cyclipostin S

Details

• Internal ID: c3c79ed5-d182-402f-8f4b-51f3dabc294f
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (8aR)-5-ethyl-3-hexadecoxy-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
• InChI: InChI=1S/C24H43O6P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-31(26)29-20-21-19-27-24(25)23(21)22(4-2)30-31/h21H,3-20H2,1-2H3/t21-,31?/m1/s1
• InChI Key: NESUOKQUVWDIJP-UBIBJYAGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₃O₆P
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.27972608 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 7.90
• Atomic LogP (AlogP): 7.48
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9819	98.19%
Caco-2	-	0.5860	58.60%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6107	61.07%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.9280	92.80%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7024	70.24%
P-glycoprotein inhibitior	+	0.5843	58.43%
P-glycoprotein substrate	-	0.6321	63.21%
CYP3A4 substrate	+	0.6029	60.29%
CYP2C9 substrate	+	0.5969	59.69%
CYP2D6 substrate	-	0.8732	87.32%
CYP3A4 inhibition	-	0.7191	71.91%
CYP2C9 inhibition	-	0.7722	77.22%
CYP2C19 inhibition	-	0.7313	73.13%
CYP2D6 inhibition	-	0.8765	87.65%
CYP1A2 inhibition	-	0.6956	69.56%
CYP2C8 inhibition	-	0.6986	69.86%
CYP inhibitory promiscuity	-	0.8576	85.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5212	52.12%
Eye corrosion	-	0.9493	94.93%
Eye irritation	-	0.5141	51.41%
Skin irritation	-	0.7243	72.43%
Skin corrosion	-	0.9130	91.30%
Ames mutagenesis	-	0.7654	76.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5109	51.09%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8578	85.78%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.8181	81.81%
Acute Oral Toxicity (c)	III	0.4299	42.99%
Estrogen receptor binding	+	0.5520	55.20%
Androgen receptor binding	+	0.7323	73.23%
Thyroid receptor binding	-	0.6382	63.82%
Glucocorticoid receptor binding	-	0.5789	57.89%
Aromatase binding	-	0.5293	52.93%
PPAR gamma	+	0.5455	54.55%
Honey bee toxicity	-	0.8524	85.24%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5753	57.53%
Fish aquatic toxicity	+	0.9936	99.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.70%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.78%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.21%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	89.16%	89.63%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.55%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.37%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.74%	96.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.51%	92.88%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.95%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.38%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.51%	99.23%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	83.26%	80.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.54%	91.81%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.61%	91.24%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.37%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101182232
• LOTUS: LTS0216328
• wikiData: Q77521663