(8,12-Diacetyloxy-3,7,11-trimethyldodeca-2,6,10-trienyl) acetate

Details

• Internal ID: dd3497d0-e99e-4579-8e01-fe2052d05f80
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (8,12-diacetyloxy-3,7,11-trimethyldodeca-2,6,10-trienyl) acetate
• SMILES (Canonical): CC(=CCOC(=O)C)CCC=C(C)C(CC=C(C)COC(=O)C)OC(=O)C
• SMILES (Isomeric): CC(=CCOC(=O)C)CCC=C(C)C(CC=C(C)COC(=O)C)OC(=O)C
• InChI: InChI=1S/C21H32O6/c1-15(12-13-25-18(4)22)8-7-9-17(3)21(27-20(6)24)11-10-16(2)14-26-19(5)23/h9-10,12,21H,7-8,11,13-14H2,1-6H3
• InChI Key: CONZVMGKHGPFDE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₆
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.21988874 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.05
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9686	96.86%
Caco-2	+	0.7122	71.22%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8256	82.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9294	92.94%
OATP1B3 inhibitior	+	0.9425	94.25%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8567	85.67%
P-glycoprotein inhibitior	+	0.7289	72.89%
P-glycoprotein substrate	-	0.8707	87.07%
CYP3A4 substrate	+	0.5361	53.61%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8708	87.08%
CYP3A4 inhibition	-	0.8139	81.39%
CYP2C9 inhibition	-	0.8867	88.67%
CYP2C19 inhibition	-	0.8654	86.54%
CYP2D6 inhibition	-	0.9106	91.06%
CYP1A2 inhibition	-	0.8338	83.38%
CYP2C8 inhibition	-	0.8073	80.73%
CYP inhibitory promiscuity	-	0.8025	80.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6523	65.23%
Carcinogenicity (trinary)	Non-required	0.6267	62.67%
Eye corrosion	-	0.7578	75.78%
Eye irritation	-	0.8110	81.10%
Skin irritation	-	0.5254	52.54%
Skin corrosion	-	0.9937	99.37%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6528	65.28%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5843	58.43%
skin sensitisation	-	0.8198	81.98%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.9444	94.44%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.5546	55.46%
Acute Oral Toxicity (c)	IV	0.5857	58.57%
Estrogen receptor binding	-	0.5586	55.86%
Androgen receptor binding	-	0.6680	66.80%
Thyroid receptor binding	+	0.5755	57.55%
Glucocorticoid receptor binding	+	0.6926	69.26%
Aromatase binding	+	0.5999	59.99%
PPAR gamma	+	0.5299	52.99%
Honey bee toxicity	-	0.7788	77.88%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9783	97.83%

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	94.33%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.91%	99.17%
CHEMBL2581	P07339	Cathepsin D	86.81%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	84.04%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.90%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.83%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	82.63%	94.73%

Plants that contains it

• Ursinia anthemoides

Cross-Links

• PubChem: 163099578
• LOTUS: LTS0030227
• wikiData: Q104967179