Cinatrin E

Details

• Internal ID: 2c658156-b196-43ca-b78c-8053a2ac5cab
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: (2R,3R,4R)-4-dodec-11-enyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid
• SMILES (Canonical): C=CCCCCCCCCCCC1C(=O)OC(C1(C(=O)O)O)C(=O)O
• SMILES (Isomeric): C=CCCCCCCCCCC[C@H]1C(=O)O[C@H]([C@]1(C(=O)O)O)C(=O)O
• InChI: InChI=1S/C18H28O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(21)25-14(15(19)20)18(13,24)17(22)23/h2,13-14,24H,1,3-12H2,(H,19,20)(H,22,23)/t13-,14-,18+/m0/s1
• InChI Key: AKNBSHZEMARHAQ-SUNYJGFJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₇
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.18350323 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 2.52
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5895	58.95%
Caco-2	-	0.8592	85.92%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7738	77.38%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.9215	92.15%
OATP1B3 inhibitior	+	0.9425	94.25%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7936	79.36%
P-glycoprotein inhibitior	-	0.7767	77.67%
P-glycoprotein substrate	-	0.8475	84.75%
CYP3A4 substrate	+	0.5214	52.14%
CYP2C9 substrate	+	0.7936	79.36%
CYP2D6 substrate	-	0.8691	86.91%
CYP3A4 inhibition	-	0.8148	81.48%
CYP2C9 inhibition	-	0.8415	84.15%
CYP2C19 inhibition	-	0.8026	80.26%
CYP2D6 inhibition	-	0.9398	93.98%
CYP1A2 inhibition	-	0.8581	85.81%
CYP2C8 inhibition	-	0.7950	79.50%
CYP inhibitory promiscuity	-	0.9747	97.47%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.6741	67.41%
Eye corrosion	-	0.9573	95.73%
Eye irritation	-	0.6672	66.72%
Skin irritation	-	0.6487	64.87%
Skin corrosion	-	0.8891	88.91%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4942	49.42%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5192	51.92%
skin sensitisation	-	0.8293	82.93%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.7885	78.85%
Acute Oral Toxicity (c)	III	0.5786	57.86%
Estrogen receptor binding	+	0.6513	65.13%
Androgen receptor binding	+	0.5217	52.17%
Thyroid receptor binding	+	0.5462	54.62%
Glucocorticoid receptor binding	+	0.6308	63.08%
Aromatase binding	-	0.6929	69.29%
PPAR gamma	+	0.7534	75.34%
Honey bee toxicity	-	0.8755	87.55%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5024	50.24%
Fish aquatic toxicity	+	0.9480	94.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.35%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.73%	94.45%
CHEMBL1829	O15379	Histone deacetylase 3	86.07%	95.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.87%	99.17%
CHEMBL4530	P00488	Coagulation factor XIII	82.74%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.49%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.64%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	80.57%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122372553
• LOTUS: LTS0237357
• wikiData: Q75068734