Cyclipostin C

Details

• Internal ID: bcc4cde7-5440-4a02-b40e-5a342076c7c2
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3R,8aR)-3-(14-hydroxyhexadecoxy)-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
• InChI: InChI=1S/C23H41O7P/c1-3-21(24)15-13-11-9-7-5-4-6-8-10-12-14-16-28-31(26)29-18-20-17-27-23(25)22(20)19(2)30-31/h20-21,24H,3-18H2,1-2H3/t20-,21?,31-/m1/s1
• InChI Key: QHGSVFOHUZMNPJ-XGXHJENBSA-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: 5.80
• Atomic LogP (AlogP): 6.06
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9708	97.08%
Caco-2	-	0.5812	58.12%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6998	69.98%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.9346	93.46%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6154	61.54%
P-glycoprotein inhibitior	-	0.4334	43.34%
P-glycoprotein substrate	-	0.5909	59.09%
CYP3A4 substrate	+	0.6249	62.49%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	-	0.8609	86.09%
CYP3A4 inhibition	-	0.7468	74.68%
CYP2C9 inhibition	-	0.7762	77.62%
CYP2C19 inhibition	-	0.7443	74.43%
CYP2D6 inhibition	-	0.8770	87.70%
CYP1A2 inhibition	-	0.7426	74.26%
CYP2C8 inhibition	-	0.7689	76.89%
CYP inhibitory promiscuity	-	0.9205	92.05%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5206	52.06%
Eye corrosion	-	0.9593	95.93%
Eye irritation	-	0.6588	65.88%
Skin irritation	-	0.7168	71.68%
Skin corrosion	-	0.8981	89.81%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6601	66.01%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.5659	56.59%
skin sensitisation	-	0.8543	85.43%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.6244	62.44%
Acute Oral Toxicity (c)	III	0.4196	41.96%
Estrogen receptor binding	+	0.5426	54.26%
Androgen receptor binding	+	0.7867	78.67%
Thyroid receptor binding	-	0.5844	58.44%
Glucocorticoid receptor binding	-	0.4931	49.31%
Aromatase binding	+	0.5407	54.07%
PPAR gamma	+	0.5281	52.81%
Honey bee toxicity	-	0.8323	83.23%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6747	67.47%
Fish aquatic toxicity	+	0.9775	97.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.09%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.94%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.85%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.29%	99.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.86%	85.94%
CHEMBL3401	O75469	Pregnane X receptor	86.96%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.81%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.55%	91.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.04%	90.08%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.93%	91.24%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.41%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.15%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.70%	96.47%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.93%	94.66%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.04%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11015991
• LOTUS: LTS0097050
• wikiData: Q105220912