(7-Acetyloxy-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl) 2-methylbut-2-enoate

Details

Top
Internal ID 2ca08298-d89c-4ef7-a930-ad71063eb673
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
IUPAC Name (7-acetyloxy-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl) 2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1CC2(C(O2)C(C(CCC3(C1O3)C)C(C)C)OC(=O)C)C
SMILES (Isomeric) CC=C(C)C(=O)OC1CC2(C(O2)C(C(CCC3(C1O3)C)C(C)C)OC(=O)C)C
InChI InChI=1S/C22H34O6/c1-8-13(4)20(24)26-16-11-22(7)19(28-22)17(25-14(5)23)15(12(2)3)9-10-21(6)18(16)27-21/h8,12,15-19H,9-11H2,1-7H3
InChI Key LWCHELFTSSHVFY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C22H34O6
Molecular Weight 394.50 g/mol
Exact Mass 394.23553880 g/mol
Topological Polar Surface Area (TPSA) 77.70 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.57
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (7-Acetyloxy-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl) 2-methylbut-2-enoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9782 97.82%
Caco-2 + 0.5538 55.38%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6546 65.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9114 91.14%
OATP1B3 inhibitior + 0.9163 91.63%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.7275 72.75%
P-glycoprotein inhibitior + 0.5731 57.31%
P-glycoprotein substrate - 0.7483 74.83%
CYP3A4 substrate + 0.6616 66.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8985 89.85%
CYP3A4 inhibition - 0.7865 78.65%
CYP2C9 inhibition - 0.8100 81.00%
CYP2C19 inhibition - 0.7953 79.53%
CYP2D6 inhibition - 0.9350 93.50%
CYP1A2 inhibition - 0.5329 53.29%
CYP2C8 inhibition - 0.8475 84.75%
CYP inhibitory promiscuity - 0.9554 95.54%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8143 81.43%
Carcinogenicity (trinary) Non-required 0.5624 56.24%
Eye corrosion - 0.9781 97.81%
Eye irritation - 0.9134 91.34%
Skin irritation - 0.5592 55.92%
Skin corrosion - 0.9032 90.32%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4616 46.16%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.5058 50.58%
skin sensitisation - 0.6091 60.91%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity + 0.6779 67.79%
Acute Oral Toxicity (c) III 0.5599 55.99%
Estrogen receptor binding + 0.8689 86.89%
Androgen receptor binding + 0.6435 64.35%
Thyroid receptor binding + 0.7191 71.91%
Glucocorticoid receptor binding + 0.7267 72.67%
Aromatase binding + 0.5868 58.68%
PPAR gamma + 0.6515 65.15%
Honey bee toxicity - 0.5312 53.12%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5755 57.55%
Fish aquatic toxicity + 0.9546 95.46%

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 96.29% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.07% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.25% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 88.91% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 86.48% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.78% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.26% 95.89%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.00% 97.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.42% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 83.28% 95.38%
CHEMBL204 P00734 Thrombin 83.23% 96.01%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.59% 97.14%
CHEMBL1937 Q92769 Histone deacetylase 2 82.31% 94.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.70% 93.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.46% 91.07%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.44% 97.28%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.22% 96.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.18% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.69% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.49% 97.09%
CHEMBL284 P27487 Dipeptidyl peptidase IV 80.13% 95.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.04% 97.25%

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.
Aspilia eenii

Cross-Links

Top
PubChem 163032505
LOTUS LTS0115329
wikiData Q105158198