(2S,5S)-5-methoxycarbonyl-5-methyl-4-oxo-2-[(2R)-3-oxobutan-2-yl]heptanoic acid

Details

• Internal ID: 1e2fff0b-76f1-4750-9683-579582de1091
• Taxonomy: Organic acids and derivatives > Keto acids and derivatives > Medium-chain keto acids and derivatives
• IUPAC Name: (2S,5S)-5-methoxycarbonyl-5-methyl-4-oxo-2-[(2R)-3-oxobutan-2-yl]heptanoic acid
• SMILES (Canonical): CCC(C)(C(=O)CC(C(C)C(=O)C)C(=O)O)C(=O)OC
• SMILES (Isomeric): CC[C@@](C)(C(=O)C[C@@H]([C@@H](C)C(=O)C)C(=O)O)C(=O)OC
• InChI: InChI=1S/C14H22O6/c1-6-14(4,13(19)20-5)11(16)7-10(12(17)18)8(2)9(3)15/h8,10H,6-7H2,1-5H3,(H,17,18)/t8-,10-,14-/m0/s1
• InChI Key: QIXCNKKDVZBJLN-BXGCZWRVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₆
• Molecular Weight: 286.32 g/mol
• Exact Mass: 286.14163842 g/mol
• Topological Polar Surface Area (TPSA): 97.70 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.46
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9654	96.54%
Caco-2	+	0.6196	61.96%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8255	82.55%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.9318	93.18%
OATP1B3 inhibitior	+	0.9432	94.32%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9212	92.12%
P-glycoprotein inhibitior	-	0.9309	93.09%
P-glycoprotein substrate	-	0.7941	79.41%
CYP3A4 substrate	-	0.5297	52.97%
CYP2C9 substrate	-	0.5639	56.39%
CYP2D6 substrate	-	0.8910	89.10%
CYP3A4 inhibition	-	0.8612	86.12%
CYP2C9 inhibition	-	0.8529	85.29%
CYP2C19 inhibition	-	0.9006	90.06%
CYP2D6 inhibition	-	0.9490	94.90%
CYP1A2 inhibition	-	0.8999	89.99%
CYP2C8 inhibition	-	0.8663	86.63%
CYP inhibitory promiscuity	-	0.9644	96.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5838	58.38%
Carcinogenicity (trinary)	Non-required	0.6210	62.10%
Eye corrosion	-	0.6319	63.19%
Eye irritation	-	0.9347	93.47%
Skin irritation	-	0.8069	80.69%
Skin corrosion	-	0.9674	96.74%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6407	64.07%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.7710	77.10%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.8222	82.22%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.6086	60.86%
Acute Oral Toxicity (c)	III	0.8561	85.61%
Estrogen receptor binding	-	0.4756	47.56%
Androgen receptor binding	+	0.5216	52.16%
Thyroid receptor binding	-	0.6346	63.46%
Glucocorticoid receptor binding	-	0.6599	65.99%
Aromatase binding	-	0.8468	84.68%
PPAR gamma	-	0.7126	71.26%
Honey bee toxicity	-	0.8601	86.01%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	+	0.8699	86.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.99%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.33%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.90%	97.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.68%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.65%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.45%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.77%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.80%	93.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.88%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	80.69%	94.73%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.24%	89.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.14%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162958741
• LOTUS: LTS0192878
• wikiData: Q105222454