[(3R)-7-methylocta-1,6-dien-3-yl] acetate

Details

• Internal ID: 9f663b66-41e4-44a3-8519-52d144dc904c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(3R)-7-methylocta-1,6-dien-3-yl] acetate
• SMILES (Canonical): CC(=CCCC(C=C)OC(=O)C)C
• SMILES (Isomeric): CC(=CCC[C@H](C=C)OC(=O)C)C
• InChI: InChI=1S/C11H18O2/c1-5-11(13-10(4)12)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t11-/m0/s1
• InChI Key: XDCGGVABQNNDTD-NSHDSACASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₂
• Molecular Weight: 182.26 g/mol
• Exact Mass: 182.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.85
• 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	+	0.9930	99.30%
Caco-2	+	0.6029	60.29%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5814	58.14%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.9410	94.10%
OATP1B3 inhibitior	+	0.9005	90.05%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9489	94.89%
P-glycoprotein inhibitior	-	0.9688	96.88%
P-glycoprotein substrate	-	0.9618	96.18%
CYP3A4 substrate	-	0.5757	57.57%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8708	87.08%
CYP3A4 inhibition	-	0.8895	88.95%
CYP2C9 inhibition	-	0.9083	90.83%
CYP2C19 inhibition	-	0.8148	81.48%
CYP2D6 inhibition	-	0.9429	94.29%
CYP1A2 inhibition	-	0.8030	80.30%
CYP2C8 inhibition	-	0.9785	97.85%
CYP inhibitory promiscuity	-	0.7169	71.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5200	52.00%
Carcinogenicity (trinary)	Non-required	0.6038	60.38%
Eye corrosion	+	0.7959	79.59%
Eye irritation	+	0.8770	87.70%
Skin irritation	+	0.7841	78.41%
Skin corrosion	-	0.9834	98.34%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5649	56.49%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5309	53.09%
skin sensitisation	+	0.7496	74.96%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.7188	71.88%
Acute Oral Toxicity (c)	III	0.7555	75.55%
Estrogen receptor binding	-	0.9384	93.84%
Androgen receptor binding	-	0.8794	87.94%
Thyroid receptor binding	-	0.7982	79.82%
Glucocorticoid receptor binding	-	0.7986	79.86%
Aromatase binding	-	0.8565	85.65%
PPAR gamma	-	0.7857	78.57%
Honey bee toxicity	-	0.6939	69.39%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.8346	83.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.98%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.41%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.23%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.29%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.23%	89.34%
CHEMBL340	P08684	Cytochrome P450 3A4	83.82%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.69%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.37%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.22%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.58%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	81.14%	94.73%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.40%	89.50%

Plants that contains it

• Rhododendron groenlandicum

Cross-Links

• PubChem: 163035683
• LOTUS: LTS0192294
• wikiData: Q105325628