3,7,11-Trimethyldodeca-2,6,10-trienyl 2-methylbut-2-enoate

Details

Top
Internal ID 72959ef1-b6c7-4a3a-b1a8-d00452be2e4d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 3,7,11-trimethyldodeca-2,6,10-trienyl 2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OCC=C(C)CCC=C(C)CCC=C(C)C
SMILES (Isomeric) CC=C(C)C(=O)OCC=C(C)CCC=C(C)CCC=C(C)C
InChI InChI=1S/C20H32O2/c1-7-19(6)20(21)22-15-14-18(5)13-9-12-17(4)11-8-10-16(2)3/h7,10,12,14H,8-9,11,13,15H2,1-6H3
InChI Key ZQSYUKGQHFNSQZ-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C20H32O2
Molecular Weight 304.50 g/mol
Exact Mass 304.240230259 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 6.50
Atomic LogP (AlogP) 5.92
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 3,7,11-Trimethyldodeca-2,6,10-trienyl 2-methylbut-2-enoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9953 99.53%
Caco-2 + 0.8580 85.80%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6095 60.95%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.9213 92.13%
OATP1B3 inhibitior + 0.8637 86.37%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8861 88.61%
P-glycoprotein inhibitior - 0.6688 66.88%
P-glycoprotein substrate - 0.9574 95.74%
CYP3A4 substrate - 0.5187 51.87%
CYP2C9 substrate + 0.6120 61.20%
CYP2D6 substrate - 0.8828 88.28%
CYP3A4 inhibition - 0.9647 96.47%
CYP2C9 inhibition - 0.8935 89.35%
CYP2C19 inhibition - 0.8874 88.74%
CYP2D6 inhibition - 0.9361 93.61%
CYP1A2 inhibition - 0.7663 76.63%
CYP2C8 inhibition - 0.9400 94.00%
CYP inhibitory promiscuity - 0.7180 71.80%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6200 62.00%
Carcinogenicity (trinary) Non-required 0.5291 52.91%
Eye corrosion + 0.7105 71.05%
Eye irritation - 0.7603 76.03%
Skin irritation + 0.8399 83.99%
Skin corrosion - 0.9912 99.12%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8497 84.97%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation + 0.5505 55.05%
Respiratory toxicity - 0.8444 84.44%
Reproductive toxicity - 1.0000 100.00%
Mitochondrial toxicity - 0.9625 96.25%
Nephrotoxicity + 0.7631 76.31%
Acute Oral Toxicity (c) III 0.5909 59.09%
Estrogen receptor binding - 0.7061 70.61%
Androgen receptor binding - 0.7542 75.42%
Thyroid receptor binding + 0.5626 56.26%
Glucocorticoid receptor binding - 0.5274 52.74%
Aromatase binding + 0.5453 54.53%
PPAR gamma + 0.5507 55.07%
Honey bee toxicity - 0.8101 81.01%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5455 54.55%
Fish aquatic toxicity + 0.9912 99.12%

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
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 95.08% 92.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.88% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.47% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.26% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 84.24% 94.73%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.41% 91.24%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.55% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.09% 89.34%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.93% 96.95%
CHEMBL221 P23219 Cyclooxygenase-1 81.05% 90.17%
CHEMBL2581 P07339 Cathepsin D 81.01% 98.95%

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.
Lordhowea insularis

Cross-Links

Top
PubChem 54561320
LOTUS LTS0004820
wikiData Q105381734