PlantaeDB Logo
Login Sign-up

methyl 2-[5-hydroxy-2-[(6E,13E)-12-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,13,15-tetraen-3-yl]oxyphenyl]acetate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID 35de5660-40c5-4d97-8f2f-f03168b68984
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name methyl 2-[5-hydroxy-2-[(6E,13E)-12-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,13,15-tetraen-3-yl]oxyphenyl]acetate
SMILES (Canonical) CC(CCCC(=CCCC(C)(C=C)OC1=C(C=C(C=C1)O)CC(=O)OC)C)C(C=CC(=C)C)O
SMILES (Isomeric) CC(CCC/C(=C/CCC(C)(C=C)OC1=C(C=C(C=C1)O)CC(=O)OC)/C)C(/C=C/C(=C)C)O
InChI InChI=1S/C29H42O5/c1-8-29(6,34-27-17-15-25(30)19-24(27)20-28(32)33-7)18-10-12-22(4)11-9-13-23(5)26(31)16-14-21(2)3/h8,12,14-17,19,23,26,30-31H,1-2,9-11,13,18,20H2,3-7H3/b16-14+,22-12+
InChI Key RKZJVJMWRATIOY-OYKAJTBBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C29H42O5
Molecular Weight 470.60 g/mol
Exact Mass 470.30322444 g/mol
Topological Polar Surface Area (TPSA) 76.00 Ų
XlogP 7.40
Atomic LogP (AlogP) 6.46
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 15

Synonyms

Top
BDBM50479460

2D Structure

Top
2D Structure of methyl 2-[5-hydroxy-2-[(6E,13E)-12-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,13,15-tetraen-3-yl]oxyphenyl]acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9864 98.64%
Caco-2 - 0.7052 70.52%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8886 88.86%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8636 86.36%
OATP1B3 inhibitior + 0.7932 79.32%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9819 98.19%
P-glycoprotein inhibitior + 0.7890 78.90%
P-glycoprotein substrate + 0.6703 67.03%
CYP3A4 substrate + 0.6709 67.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8230 82.30%
CYP3A4 inhibition - 0.6232 62.32%
CYP2C9 inhibition - 0.5959 59.59%
CYP2C19 inhibition + 0.5129 51.29%
CYP2D6 inhibition - 0.9027 90.27%
CYP1A2 inhibition + 0.5716 57.16%
CYP2C8 inhibition + 0.7004 70.04%
CYP inhibitory promiscuity - 0.7694 76.94%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7441 74.41%
Carcinogenicity (trinary) Non-required 0.6846 68.46%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9338 93.38%
Skin irritation - 0.6847 68.47%
Skin corrosion - 0.9740 97.40%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8402 84.02%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5602 56.02%
skin sensitisation - 0.7101 71.01%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity + 0.4934 49.34%
Acute Oral Toxicity (c) III 0.5442 54.42%
Estrogen receptor binding + 0.7537 75.37%
Androgen receptor binding + 0.5389 53.89%
Thyroid receptor binding + 0.6514 65.14%
Glucocorticoid receptor binding + 0.6948 69.48%
Aromatase binding + 0.5709 57.09%
PPAR gamma + 0.6287 62.87%
Honey bee toxicity - 0.7532 75.32%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.79% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.41% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.76% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.21% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 94.57% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.95% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.02% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.57% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.89% 93.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.60% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.95% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.49% 89.62%
CHEMBL1255126 O15151 Protein Mdm4 86.13% 90.20%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.75% 96.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.32% 91.07%
CHEMBL2535 P11166 Glucose transporter 85.07% 98.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.58% 89.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.44% 97.21%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.32% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.31% 96.90%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.34% 85.31%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.36% 92.88%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.32% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.30% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.87% 94.45%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 81.53% 96.09%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.01% 85.00%

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.
There are no matching plants.

Cross-Links

Top
PubChem 25136075
LOTUS LTS0160619
wikiData Q105239665