[(4S)-3,3,6-trimethylhepta-1,5-dien-4-yl] propanoate

Details

• Internal ID: 4fc300d1-875c-43f1-b98f-e0ea8c1f9c44
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(4S)-3,3,6-trimethylhepta-1,5-dien-4-yl] propanoate
• SMILES (Canonical): CCC(=O)OC(C=C(C)C)C(C)(C)C=C
• SMILES (Isomeric): CCC(=O)O[C@@H](C=C(C)C)C(C)(C)C=C
• InChI: InChI=1S/C13H22O2/c1-7-12(14)15-11(9-10(3)4)13(5,6)8-2/h8-9,11H,2,7H2,1,3-6H3/t11-/m0/s1
• InChI Key: OTRUQIDANLIZDL-NSHDSACASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₂
• Molecular Weight: 210.31 g/mol
• Exact Mass: 210.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.49
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.6962	69.62%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6943	69.43%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.9374	93.74%
OATP1B3 inhibitior	+	0.9509	95.09%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9106	91.06%
P-glycoprotein inhibitior	-	0.9235	92.35%
P-glycoprotein substrate	-	0.9236	92.36%
CYP3A4 substrate	-	0.5109	51.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8782	87.82%
CYP3A4 inhibition	-	0.7713	77.13%
CYP2C9 inhibition	-	0.8160	81.60%
CYP2C19 inhibition	-	0.7128	71.28%
CYP2D6 inhibition	-	0.9308	93.08%
CYP1A2 inhibition	-	0.8404	84.04%
CYP2C8 inhibition	-	0.7436	74.36%
CYP inhibitory promiscuity	-	0.5772	57.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6274	62.74%
Carcinogenicity (trinary)	Warning	0.5072	50.72%
Eye corrosion	+	0.7836	78.36%
Eye irritation	+	0.9742	97.42%
Skin irritation	+	0.6870	68.70%
Skin corrosion	-	0.9752	97.52%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4728	47.28%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.9553	95.53%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.5774	57.74%
Acute Oral Toxicity (c)	III	0.6153	61.53%
Estrogen receptor binding	-	0.5287	52.87%
Androgen receptor binding	-	0.8081	80.81%
Thyroid receptor binding	-	0.7259	72.59%
Glucocorticoid receptor binding	-	0.7684	76.84%
Aromatase binding	-	0.5313	53.13%
PPAR gamma	-	0.7247	72.47%
Honey bee toxicity	-	0.7053	70.53%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.8525	85.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.94%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.95%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.45%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.83%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.36%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	83.74%	91.19%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.38%	82.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.29%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.05%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.00%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.21%	97.25%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.55%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	80.24%	94.73%

Plants that contains it

• Artemisia vulgaris

Cross-Links

• PubChem: 163043628
• LOTUS: LTS0111925
• wikiData: Q105199774