Cyclipostin G

Details

• Internal ID: 0a8f796b-8938-4b17-b795-8e0657fb6046
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3R,8aR)-5-methyl-3-oxo-3-(13-oxohexadecoxy)-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
• InChI: InChI=1S/C23H39O7P/c1-3-14-21(24)15-12-10-8-6-4-5-7-9-11-13-16-28-31(26)29-18-20-17-27-23(25)22(20)19(2)30-31/h20H,3-18H2,1-2H3/t20-,31-/m1/s1
• InChI Key: UHANLOCZYYRAOK-PLTNMMHCSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₉O₇P
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.24334058 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 6.27
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9757	97.57%
Caco-2	-	0.6261	62.61%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6462	64.62%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.9186	91.86%
OATP1B3 inhibitior	+	0.9457	94.57%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.7373	73.73%
P-glycoprotein inhibitior	+	0.6267	62.67%
P-glycoprotein substrate	-	0.5981	59.81%
CYP3A4 substrate	+	0.6214	62.14%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8850	88.50%
CYP3A4 inhibition	-	0.7368	73.68%
CYP2C9 inhibition	-	0.7634	76.34%
CYP2C19 inhibition	-	0.7108	71.08%
CYP2D6 inhibition	-	0.8718	87.18%
CYP1A2 inhibition	-	0.7066	70.66%
CYP2C8 inhibition	-	0.6456	64.56%
CYP inhibitory promiscuity	-	0.8286	82.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.4956	49.56%
Eye corrosion	-	0.9430	94.30%
Eye irritation	-	0.5789	57.89%
Skin irritation	-	0.7514	75.14%
Skin corrosion	-	0.9187	91.87%
Ames mutagenesis	-	0.7054	70.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3738	37.38%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	-	0.5788	57.88%
skin sensitisation	-	0.8486	84.86%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5175	51.75%
Acute Oral Toxicity (c)	III	0.3955	39.55%
Estrogen receptor binding	+	0.5498	54.98%
Androgen receptor binding	+	0.6709	67.09%
Thyroid receptor binding	-	0.5611	56.11%
Glucocorticoid receptor binding	+	0.5545	55.45%
Aromatase binding	+	0.5539	55.39%
PPAR gamma	+	0.5457	54.57%
Honey bee toxicity	-	0.8785	87.85%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5724	57.24%
Fish aquatic toxicity	+	0.9879	98.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.83%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.98%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.73%	91.11%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	92.26%	85.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.86%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.83%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.82%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.45%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.84%	97.25%
CHEMBL230	P35354	Cyclooxygenase-2	82.09%	89.63%
CHEMBL220	P22303	Acetylcholinesterase	81.43%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.28%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.95%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11144950
• LOTUS: LTS0023038
• wikiData: Q77424574