(6-Methoxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl) 2-methylbut-2-enoate

Details

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Internal ID a2fab056-4c64-4e8b-ab0c-6c2db65df356
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (6-methoxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl) 2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC(CC(C)(C=CC=C(C)C=C)OC)C=C(C)C
SMILES (Isomeric) CC=C(C)C(=O)OC(CC(C)(C=CC=C(C)C=C)OC)C=C(C)C
InChI InChI=1S/C21H32O3/c1-9-17(5)12-11-13-21(7,23-8)15-19(14-16(3)4)24-20(22)18(6)10-2/h9-14,19H,1,15H2,2-8H3
InChI Key HMWSUTVUCYCWMI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H32O3
Molecular Weight 332.50 g/mol
Exact Mass 332.23514488 g/mol
Topological Polar Surface Area (TPSA) 35.50 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.31
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6-Methoxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl) 2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9874 98.74%
Caco-2 + 0.7576 75.76%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6684 66.84%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8757 87.57%
OATP1B3 inhibitior + 0.9132 91.32%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8641 86.41%
P-glycoprotein inhibitior - 0.5321 53.21%
P-glycoprotein substrate - 0.7026 70.26%
CYP3A4 substrate + 0.5997 59.97%
CYP2C9 substrate + 0.5959 59.59%
CYP2D6 substrate - 0.8750 87.50%
CYP3A4 inhibition - 0.8699 86.99%
CYP2C9 inhibition - 0.8055 80.55%
CYP2C19 inhibition - 0.7264 72.64%
CYP2D6 inhibition - 0.9475 94.75%
CYP1A2 inhibition - 0.8456 84.56%
CYP2C8 inhibition - 0.7217 72.17%
CYP inhibitory promiscuity - 0.8015 80.15%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.6051 60.51%
Carcinogenicity (trinary) Non-required 0.4877 48.77%
Eye corrosion - 0.5866 58.66%
Eye irritation - 0.7656 76.56%
Skin irritation + 0.6874 68.74%
Skin corrosion - 0.9919 99.19%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8217 82.17%
Micronuclear - 0.9600 96.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation + 0.8092 80.92%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity - 0.8667 86.67%
Mitochondrial toxicity - 0.8375 83.75%
Nephrotoxicity + 0.6882 68.82%
Acute Oral Toxicity (c) IV 0.6581 65.81%
Estrogen receptor binding + 0.6222 62.22%
Androgen receptor binding - 0.6571 65.71%
Thyroid receptor binding + 0.6606 66.06%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.6739 67.39%
PPAR gamma + 0.6293 62.93%
Honey bee toxicity - 0.5554 55.54%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9252 92.52%

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
CHEMBL2581 P07339 Cathepsin D 95.93% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.20% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.93% 96.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.64% 99.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.57% 89.34%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.30% 94.45%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.62% 97.21%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.30% 90.93%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.17% 91.07%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.07% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.51% 91.11%

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.
Bejaranoa semistriata

Cross-Links

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PubChem 163020515
LOTUS LTS0134622
wikiData Q105030726