[5-Acetyloxy-2,6,10,10-tetramethyl-4-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

Details

Top
Internal ID 83cc1f7f-878d-415b-b4f1-e7de6c0895b4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans
IUPAC Name [5-acetyloxy-2,6,10,10-tetramethyl-4-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
SMILES (Canonical) CC1CC(C(C2(C13CC(CC2OC(=O)C4=CC=CC=C4)C(O3)(C)C)C)OC(=O)C)OC(=O)C(C)C
SMILES (Isomeric) CC1CC(C(C2(C13CC(CC2OC(=O)C4=CC=CC=C4)C(O3)(C)C)C)OC(=O)C)OC(=O)C(C)C
InChI InChI=1S/C28H38O7/c1-16(2)24(30)33-21-13-17(3)28-15-20(26(5,6)35-28)14-22(27(28,7)23(21)32-18(4)29)34-25(31)19-11-9-8-10-12-19/h8-12,16-17,20-23H,13-15H2,1-7H3
InChI Key WFMLGDKASKLKQM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H38O7
Molecular Weight 486.60 g/mol
Exact Mass 486.26175355 g/mol
Topological Polar Surface Area (TPSA) 88.10 Ų
XlogP 5.20
Atomic LogP (AlogP) 4.72
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [5-Acetyloxy-2,6,10,10-tetramethyl-4-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9902 99.02%
Caco-2 - 0.6265 62.65%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6230 62.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8948 89.48%
OATP1B3 inhibitior + 0.8977 89.77%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8549 85.49%
P-glycoprotein inhibitior + 0.8571 85.71%
P-glycoprotein substrate - 0.6418 64.18%
CYP3A4 substrate + 0.6635 66.35%
CYP2C9 substrate - 0.8075 80.75%
CYP2D6 substrate - 0.8500 85.00%
CYP3A4 inhibition - 0.6250 62.50%
CYP2C9 inhibition - 0.7621 76.21%
CYP2C19 inhibition - 0.6534 65.34%
CYP2D6 inhibition - 0.9571 95.71%
CYP1A2 inhibition - 0.7759 77.59%
CYP2C8 inhibition + 0.6728 67.28%
CYP inhibitory promiscuity - 0.8875 88.75%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5658 56.58%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9114 91.14%
Skin irritation - 0.7381 73.81%
Skin corrosion - 0.9259 92.59%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8148 81.48%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8004 80.04%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.6542 65.42%
Acute Oral Toxicity (c) III 0.4639 46.39%
Estrogen receptor binding + 0.8589 85.89%
Androgen receptor binding + 0.6447 64.47%
Thyroid receptor binding + 0.6695 66.95%
Glucocorticoid receptor binding + 0.6952 69.52%
Aromatase binding + 0.7124 71.24%
PPAR gamma + 0.7236 72.36%
Honey bee toxicity - 0.7474 74.74%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5145 51.45%
Fish aquatic toxicity + 0.9974 99.74%

Targets

Top

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 96.47% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.08% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.93% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 94.40% 90.17%
CHEMBL2581 P07339 Cathepsin D 93.56% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.01% 99.23%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.23% 94.62%
CHEMBL2996 Q05655 Protein kinase C delta 89.48% 97.79%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 89.42% 94.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.62% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.33% 95.56%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.78% 83.00%
CHEMBL1951 P21397 Monoamine oxidase A 85.64% 91.49%
CHEMBL5028 O14672 ADAM10 84.84% 97.50%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.18% 94.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.13% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.75% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.82% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 81.73% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.54% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.14% 85.14%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 80.25% 91.43%

Plants that contains it

Top
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.
Tripterygium wilfordii

Cross-Links

Top
PubChem 163040697
LOTUS LTS0186400
wikiData Q105304055