Cinatrin D

Details

• Internal ID: 955a1d60-134c-49b5-a6b4-5eb180fb08a9
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: (2R,3R,4R)-4-dodecyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid
• InChI: InChI=1S/C18H30O7/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/h13-14,24H,2-12H2,1H3,(H,19,20)(H,22,23)/t13-,14-,18+/m0/s1
• InChI Key: GVLRAQXHGZVPNP-SUNYJGFJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₇
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.19915329 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 2.74
• 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	+	0.6641	66.41%
Caco-2	-	0.7047	70.47%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7496	74.96%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.9034	90.34%
OATP1B3 inhibitior	+	0.9352	93.52%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7648	76.48%
P-glycoprotein inhibitior	-	0.8056	80.56%
P-glycoprotein substrate	-	0.7352	73.52%
CYP3A4 substrate	-	0.5157	51.57%
CYP2C9 substrate	+	0.6124	61.24%
CYP2D6 substrate	-	0.8858	88.58%
CYP3A4 inhibition	-	0.6720	67.20%
CYP2C9 inhibition	-	0.7731	77.31%
CYP2C19 inhibition	-	0.7410	74.10%
CYP2D6 inhibition	-	0.9144	91.44%
CYP1A2 inhibition	-	0.7181	71.81%
CYP2C8 inhibition	-	0.8696	86.96%
CYP inhibitory promiscuity	-	0.9570	95.70%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6839	68.39%
Eye corrosion	-	0.9819	98.19%
Eye irritation	-	0.6768	67.68%
Skin irritation	-	0.5478	54.78%
Skin corrosion	-	0.8746	87.46%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4841	48.41%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5962	59.62%
skin sensitisation	-	0.8369	83.69%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.8314	83.14%
Acute Oral Toxicity (c)	III	0.5652	56.52%
Estrogen receptor binding	+	0.5614	56.14%
Androgen receptor binding	+	0.5934	59.34%
Thyroid receptor binding	+	0.5816	58.16%
Glucocorticoid receptor binding	+	0.6567	65.67%
Aromatase binding	-	0.7217	72.17%
PPAR gamma	+	0.5987	59.87%
Honey bee toxicity	-	0.9808	98.08%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	+	0.7160	71.60%
Fish aquatic toxicity	+	0.9731	97.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	93.03%	89.63%
CHEMBL2581	P07339	Cathepsin D	89.39%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.69%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.90%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.74%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.34%	91.11%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.95%	100.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.89%	92.08%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.43%	97.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.89%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.37%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122372552
• LOTUS: LTS0121572
• wikiData: Q104981436