[3-(Acetyloxymethyl)-5-hydroxy-7,11-dimethyldodeca-2,6,10-trienyl] acetate

Details

• Internal ID: 3e02ed5d-575f-4f0a-b424-7fa8f736c712
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [3-(acetyloxymethyl)-5-hydroxy-7,11-dimethyldodeca-2,6,10-trienyl] acetate
• SMILES (Canonical): CC(=CCCC(=CC(CC(=CCOC(=O)C)COC(=O)C)O)C)C
• SMILES (Isomeric): CC(=CCCC(=CC(CC(=CCOC(=O)C)COC(=O)C)O)C)C
• InChI: InChI=1S/C19H30O5/c1-14(2)7-6-8-15(3)11-19(22)12-18(13-24-17(5)21)9-10-23-16(4)20/h7,9,11,19,22H,6,8,10,12-13H2,1-5H3
• InChI Key: SFBRLVAQWINOPI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₅
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.20932405 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.48
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9340	93.40%
Caco-2	+	0.6256	62.56%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8508	85.08%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.9163	91.63%
OATP1B3 inhibitior	+	0.9320	93.20%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9616	96.16%
P-glycoprotein inhibitior	+	0.6105	61.05%
P-glycoprotein substrate	-	0.8673	86.73%
CYP3A4 substrate	+	0.5345	53.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8520	85.20%
CYP3A4 inhibition	-	0.8079	80.79%
CYP2C9 inhibition	-	0.8511	85.11%
CYP2C19 inhibition	-	0.8676	86.76%
CYP2D6 inhibition	-	0.9050	90.50%
CYP1A2 inhibition	-	0.8544	85.44%
CYP2C8 inhibition	-	0.9000	90.00%
CYP inhibitory promiscuity	-	0.9103	91.03%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.7119	71.19%
Eye corrosion	-	0.8568	85.68%
Eye irritation	-	0.8721	87.21%
Skin irritation	-	0.5791	57.91%
Skin corrosion	-	0.9884	98.84%
Ames mutagenesis	-	0.5108	51.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.4439	44.39%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.6114	61.14%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.8619	86.19%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.7326	73.26%
Acute Oral Toxicity (c)	III	0.5051	50.51%
Estrogen receptor binding	+	0.5566	55.66%
Androgen receptor binding	-	0.7180	71.80%
Thyroid receptor binding	-	0.6274	62.74%
Glucocorticoid receptor binding	-	0.5924	59.24%
Aromatase binding	-	0.6164	61.64%
PPAR gamma	-	0.5783	57.83%
Honey bee toxicity	-	0.8179	81.79%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9667	96.67%

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	95.31%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.77%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.65%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.78%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.43%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	85.49%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	85.48%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.67%	85.14%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.99%	97.21%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.29%	94.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.20%	93.10%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.16%	96.95%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.14%	82.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163017810
• LOTUS: LTS0027101
• wikiData: Q105251652