Cinatrin C1

Details

• Internal ID: 1897633c-ce43-4517-83c1-fc7af446f82c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: (2S,3R,4R)-2-dodecoxycarbonyl-4-hydroxy-5-oxooxolane-3-carboperoxoic acid
• InChI: InChI=1S/C18H30O8/c1-2-3-4-5-6-7-8-9-10-11-12-24-18(22)15-13(16(20)26-23)14(19)17(21)25-15/h13-15,19,23H,2-12H2,1H3/t13-,14-,15+/m1/s1
• InChI Key: YYAODTFONAOLHT-KFWWJZLASA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₈
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.19406791 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 2.37
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 13

Synonyms

• 136266-35-8
• (2S,3R,4R)-2-dodecoxycarbonyl-4-hydroxy-5-oxooxolane-3-carboperoxoic acid
• DTXSID90159753
• 2,3-Furandicarboxylic acid, 2-dodecyltetrahydro-3,4-dihydroxy-5-oxo-, (2S-(2alpha,3alpha,4beta))-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9115	91.15%
Caco-2	-	0.7142	71.42%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7640	76.40%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.8952	89.52%
OATP1B3 inhibitior	+	0.9447	94.47%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8010	80.10%
P-glycoprotein inhibitior	-	0.6583	65.83%
P-glycoprotein substrate	-	0.8033	80.33%
CYP3A4 substrate	+	0.5445	54.45%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8658	86.58%
CYP3A4 inhibition	-	0.8975	89.75%
CYP2C9 inhibition	-	0.8631	86.31%
CYP2C19 inhibition	-	0.8077	80.77%
CYP2D6 inhibition	-	0.9138	91.38%
CYP1A2 inhibition	-	0.7610	76.10%
CYP2C8 inhibition	-	0.8503	85.03%
CYP inhibitory promiscuity	-	0.9460	94.60%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6882	68.82%
Eye corrosion	-	0.9605	96.05%
Eye irritation	-	0.5546	55.46%
Skin irritation	-	0.6017	60.17%
Skin corrosion	-	0.8840	88.40%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4448	44.48%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5201	52.01%
skin sensitisation	-	0.8927	89.27%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.8000	80.00%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.8353	83.53%
Acute Oral Toxicity (c)	III	0.7293	72.93%
Estrogen receptor binding	+	0.6912	69.12%
Androgen receptor binding	+	0.5832	58.32%
Thyroid receptor binding	+	0.5836	58.36%
Glucocorticoid receptor binding	+	0.5943	59.43%
Aromatase binding	-	0.6555	65.55%
PPAR gamma	+	0.5867	58.67%
Honey bee toxicity	-	0.9430	94.30%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7218	72.18%
Fish aquatic toxicity	+	0.9486	94.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	94.38%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.54%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.19%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.33%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.10%	92.08%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	86.88%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.60%	96.95%
CHEMBL230	P35354	Cyclooxygenase-2	84.92%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.42%	97.29%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.29%	99.23%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.21%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.10%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 131945
• LOTUS: LTS0033404
• wikiData: Q83028124