[(2R,3S,4S)-3,4-dimethylheptan-2-yl] butanoate

Details

• Internal ID: ee81d37c-4866-4c17-9073-20cb43d8c671
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(2R,3S,4S)-3,4-dimethylheptan-2-yl] butanoate
• SMILES (Canonical): CCCC(C)C(C)C(C)OC(=O)CCC
• SMILES (Isomeric): CCC[C@H](C)[C@H](C)[C@@H](C)OC(=O)CCC
• InChI: InChI=1S/C13H26O2/c1-6-8-10(3)11(4)12(5)15-13(14)9-7-2/h10-12H,6-9H2,1-5H3/t10-,11-,12+/m0/s1
• InChI Key: IYALVKCBXNBPSJ-SDDRHHMPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₆O₂
• Molecular Weight: 214.34 g/mol
• Exact Mass: 214.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 3.79
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.9366	93.66%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5296	52.96%
OATP2B1 inhibitior	-	0.8457	84.57%
OATP1B1 inhibitior	+	0.9191	91.91%
OATP1B3 inhibitior	+	0.9330	93.30%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8169	81.69%
P-glycoprotein inhibitior	-	0.8789	87.89%
P-glycoprotein substrate	-	0.8758	87.58%
CYP3A4 substrate	-	0.6263	62.63%
CYP2C9 substrate	+	0.5942	59.42%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.9656	96.56%
CYP2C9 inhibition	-	0.9225	92.25%
CYP2C19 inhibition	-	0.9054	90.54%
CYP2D6 inhibition	-	0.9428	94.28%
CYP1A2 inhibition	-	0.5586	55.86%
CYP2C8 inhibition	-	0.9806	98.06%
CYP inhibitory promiscuity	-	0.8588	85.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5300	53.00%
Carcinogenicity (trinary)	Non-required	0.6073	60.73%
Eye corrosion	+	0.9705	97.05%
Eye irritation	-	0.5891	58.91%
Skin irritation	+	0.6129	61.29%
Skin corrosion	-	0.9211	92.11%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6967	69.67%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5157	51.57%
skin sensitisation	+	0.7447	74.47%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.5250	52.50%
Acute Oral Toxicity (c)	III	0.8979	89.79%
Estrogen receptor binding	-	0.7599	75.99%
Androgen receptor binding	-	0.8349	83.49%
Thyroid receptor binding	-	0.6340	63.40%
Glucocorticoid receptor binding	-	0.7027	70.27%
Aromatase binding	-	0.8934	89.34%
PPAR gamma	-	0.8582	85.82%
Honey bee toxicity	-	0.9161	91.61%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5455	54.55%
Fish aquatic toxicity	-	0.4195	41.95%

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	93.92%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.59%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.27%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.95%	97.25%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.45%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.25%	82.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.16%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.80%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	81.19%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	80.70%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.37%	94.45%

Plants that contains it

• Anthemis aciphylla
• Clusia grandiflora

Cross-Links

• PubChem: 162885051
• LOTUS: LTS0157875
• wikiData: Q104912108