(2,4-Diacetyloxy-3,3,6-trimethylhept-5-enyl) acetate

Details

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Internal ID 539c2a5e-44df-4b42-aaac-2d970416b127
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name (2,4-diacetyloxy-3,3,6-trimethylhept-5-enyl) acetate
SMILES (Canonical) CC(=CC(C(C)(C)C(COC(=O)C)OC(=O)C)OC(=O)C)C
SMILES (Isomeric) CC(=CC(C(C)(C)C(COC(=O)C)OC(=O)C)OC(=O)C)C
InChI InChI=1S/C16H26O6/c1-10(2)8-14(21-12(4)18)16(6,7)15(22-13(5)19)9-20-11(3)17/h8,14-15H,9H2,1-7H3
InChI Key YCPRKSWWEMVOBC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H26O6
Molecular Weight 314.37 g/mol
Exact Mass 314.17293854 g/mol
Topological Polar Surface Area (TPSA) 78.90 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.41
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2,4-Diacetyloxy-3,3,6-trimethylhept-5-enyl) acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9752 97.52%
Caco-2 + 0.6653 66.53%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8248 82.48%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.9435 94.35%
OATP1B3 inhibitior + 0.9332 93.32%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.6008 60.08%
P-glycoprotein inhibitior - 0.6202 62.02%
P-glycoprotein substrate - 0.9153 91.53%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8888 88.88%
CYP3A4 inhibition - 0.8789 87.89%
CYP2C9 inhibition - 0.8030 80.30%
CYP2C19 inhibition - 0.7678 76.78%
CYP2D6 inhibition - 0.9344 93.44%
CYP1A2 inhibition - 0.8326 83.26%
CYP2C8 inhibition - 0.8983 89.83%
CYP inhibitory promiscuity - 0.7619 76.19%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5323 53.23%
Carcinogenicity (trinary) Non-required 0.5475 54.75%
Eye corrosion - 0.7225 72.25%
Eye irritation + 0.5383 53.83%
Skin irritation - 0.5283 52.83%
Skin corrosion - 0.9780 97.80%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5188 51.88%
Micronuclear - 0.8326 83.26%
Hepatotoxicity + 0.5032 50.32%
skin sensitisation + 0.7140 71.40%
Respiratory toxicity - 0.8778 87.78%
Reproductive toxicity - 0.8000 80.00%
Mitochondrial toxicity - 0.8375 83.75%
Nephrotoxicity + 0.7501 75.01%
Acute Oral Toxicity (c) IV 0.6083 60.83%
Estrogen receptor binding + 0.8305 83.05%
Androgen receptor binding - 0.6277 62.77%
Thyroid receptor binding - 0.5430 54.30%
Glucocorticoid receptor binding - 0.7143 71.43%
Aromatase binding - 0.6640 66.40%
PPAR gamma - 0.5511 55.11%
Honey bee toxicity - 0.7273 72.73%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity + 0.8766 87.66%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 93.88% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.81% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.91% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.24% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.19% 96.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.16% 91.11%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.65% 97.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.11% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.83% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.55% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 82.57% 94.73%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.23% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Calea oxylepis

Cross-Links

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PubChem 162891566
LOTUS LTS0263420
wikiData Q105346410