(12-Acetyloxy-3,7,11-trimethyldodeca-2,6,10-trienyl) acetate

Details

• Internal ID: b4a8fd53-f09b-4200-b5be-88aa1ed69488
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (12-acetyloxy-3,7,11-trimethyldodeca-2,6,10-trienyl) acetate
• SMILES (Canonical): CC(=CCCC(=CCOC(=O)C)C)CCC=C(C)COC(=O)C
• SMILES (Isomeric): CC(=CCCC(=CCOC(=O)C)C)CCC=C(C)COC(=O)C
• InChI: InChI=1S/C19H30O4/c1-15(9-7-11-17(3)14-23-19(5)21)8-6-10-16(2)12-13-22-18(4)20/h8,11-12H,6-7,9-10,13-14H2,1-5H3
• InChI Key: BJRRAOBNPCAUSZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₄
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.21440943 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.51
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9704	97.04%
Caco-2	+	0.8124	81.24%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7257	72.57%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9372	93.72%
OATP1B3 inhibitior	+	0.9319	93.19%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7323	73.23%
P-glycoprotein inhibitior	-	0.4302	43.02%
P-glycoprotein substrate	-	0.9565	95.65%
CYP3A4 substrate	-	0.5682	56.82%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8708	87.08%
CYP3A4 inhibition	-	0.8884	88.84%
CYP2C9 inhibition	-	0.8546	85.46%
CYP2C19 inhibition	-	0.8590	85.90%
CYP2D6 inhibition	-	0.9025	90.25%
CYP1A2 inhibition	-	0.8276	82.76%
CYP2C8 inhibition	-	0.9236	92.36%
CYP inhibitory promiscuity	-	0.8136	81.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6423	64.23%
Carcinogenicity (trinary)	Non-required	0.6262	62.62%
Eye corrosion	-	0.6402	64.02%
Eye irritation	-	0.6452	64.52%
Skin irritation	+	0.6647	66.47%
Skin corrosion	-	0.9895	98.95%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6670	66.70%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8109	81.09%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.9701	97.01%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.6663	66.63%
Acute Oral Toxicity (c)	IV	0.5577	55.77%
Estrogen receptor binding	-	0.7860	78.60%
Androgen receptor binding	-	0.7285	72.85%
Thyroid receptor binding	+	0.5157	51.57%
Glucocorticoid receptor binding	-	0.5635	56.35%
Aromatase binding	+	0.5694	56.94%
PPAR gamma	-	0.5151	51.51%
Honey bee toxicity	-	0.8762	87.62%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5755	57.55%
Fish aquatic toxicity	+	0.9949	99.49%

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	93.50%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.61%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	83.75%	94.73%
CHEMBL2581	P07339	Cathepsin D	82.71%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.31%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	80.04%	91.19%

Plants that contains it

• Tanacetum odessanum

Cross-Links

• PubChem: 162928916
• LOTUS: LTS0202621
• wikiData: Q104937327