(2,6-Dimethyl-10-methylidenedodeca-2,6,11-trienyl) acetate

Details

• Internal ID: dd4308c0-2fac-42e5-8e6c-33f407560b8d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2,6-dimethyl-10-methylidenedodeca-2,6,11-trienyl) acetate
• SMILES (Canonical): CC(=CCCC(=C)C=C)CCC=C(C)COC(=O)C
• SMILES (Isomeric): CC(=CCCC(=C)C=C)CCC=C(C)COC(=O)C
• InChI: InChI=1S/C17H26O2/c1-6-14(2)9-7-10-15(3)11-8-12-16(4)13-19-17(5)18/h6,10,12H,1-2,7-9,11,13H2,3-5H3
• InChI Key: NOSOQGDGCLYEEI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₂
• Molecular Weight: 262.40 g/mol
• Exact Mass: 262.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 4.74
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.7372	73.72%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5335	53.35%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.9260	92.60%
OATP1B3 inhibitior	+	0.8903	89.03%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5305	53.05%
P-glycoprotein inhibitior	-	0.8063	80.63%
P-glycoprotein substrate	-	0.9327	93.27%
CYP3A4 substrate	-	0.5284	52.84%
CYP2C9 substrate	-	0.6147	61.47%
CYP2D6 substrate	-	0.8789	87.89%
CYP3A4 inhibition	-	0.8949	89.49%
CYP2C9 inhibition	-	0.8913	89.13%
CYP2C19 inhibition	-	0.8626	86.26%
CYP2D6 inhibition	-	0.9303	93.03%
CYP1A2 inhibition	-	0.7047	70.47%
CYP2C8 inhibition	-	0.8330	83.30%
CYP inhibitory promiscuity	-	0.7358	73.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.5623	56.23%
Eye corrosion	+	0.7523	75.23%
Eye irritation	+	0.7884	78.84%
Skin irritation	+	0.8527	85.27%
Skin corrosion	-	0.9938	99.38%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4089	40.89%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5849	58.49%
skin sensitisation	-	0.6293	62.93%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.8128	81.28%
Acute Oral Toxicity (c)	III	0.6238	62.38%
Estrogen receptor binding	-	0.7946	79.46%
Androgen receptor binding	-	0.7839	78.39%
Thyroid receptor binding	-	0.7093	70.93%
Glucocorticoid receptor binding	-	0.5151	51.51%
Aromatase binding	-	0.5376	53.76%
PPAR gamma	+	0.5720	57.20%
Honey bee toxicity	-	0.7936	79.36%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9946	99.46%

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	92.44%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.64%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.95%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	86.82%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.74%	91.11%
CHEMBL2581	P07339	Cathepsin D	84.90%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	83.33%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.93%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.96%	96.95%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	80.58%	82.05%

Plants that contains it

• Astrantia major
• Otoba novogranatensis
• Virola carinata
• Virola elongata

Cross-Links

• PubChem: 163085365
• LOTUS: LTS0219947
• wikiData: Q104170403