PlantaeDB Logo
Login Sign-up

[(2R)-3-[(3S)-3-(dimethylamino)-4-(hydroxyamino)-4-oxobutoxy]-2-hexadecanoyloxypropyl] (9E,12E)-octadeca-9,12-dienoate

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 9914be4b-c7f5-48fe-924a-11f9727a0c9d
Taxonomy Lipids and lipid-like molecules > Glycerolipids > Triradylcglycerols > Alkyldiacylglycerols
IUPAC Name [(2R)-3-[(3S)-3-(dimethylamino)-4-(hydroxyamino)-4-oxobutoxy]-2-hexadecanoyloxypropyl] (9E,12E)-octadeca-9,12-dienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H80N2O7/c1-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-41(46)51-38-39(37-50-36-35-40(45(3)4)43(48)44-49)52-42(47)34-32-30-28-26-24-21-18-16-14-12-10-8-6-2/h13,15,19-20,39-40,49H,5-12,14,16-18,21-38H2,1-4H3,(H,44,48)/b15-13+,20-19+/t39-,40+/m1/s1
InChI Key CUINQBJIQAFSBY-DJACDYEWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C43H80N2O7
Molecular Weight 737.10 g/mol
Exact Mass 736.59655290 g/mol
Topological Polar Surface Area (TPSA) 114.00 Ų
XlogP 13.30
Atomic LogP (AlogP) 10.58
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 38

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(2R)-3-[(3S)-3-(dimethylamino)-4-(hydroxyamino)-4-oxobutoxy]-2-hexadecanoyloxypropyl] (9E,12E)-octadeca-9,12-dienoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6636 66.36%
Caco-2 - 0.8315 83.15%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6316 63.16%
OATP2B1 inhibitior + 0.5729 57.29%
OATP1B1 inhibitior + 0.7350 73.50%
OATP1B3 inhibitior + 0.9280 92.80%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9813 98.13%
P-glycoprotein inhibitior + 0.7275 72.75%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6467 64.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7642 76.42%
CYP3A4 inhibition - 0.6904 69.04%
CYP2C9 inhibition - 0.7869 78.69%
CYP2C19 inhibition - 0.6681 66.81%
CYP2D6 inhibition - 0.8686 86.86%
CYP1A2 inhibition - 0.8100 81.00%
CYP2C8 inhibition - 0.6377 63.77%
CYP inhibitory promiscuity - 0.9757 97.57%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.5223 52.23%
Carcinogenicity (trinary) Non-required 0.4858 48.58%
Eye corrosion - 0.9757 97.57%
Eye irritation - 0.9024 90.24%
Skin irritation - 0.7876 78.76%
Skin corrosion - 0.9239 92.39%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4292 42.92%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8340 83.40%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.7274 72.74%
Acute Oral Toxicity (c) III 0.6052 60.52%
Estrogen receptor binding + 0.7831 78.31%
Androgen receptor binding - 0.6251 62.51%
Thyroid receptor binding - 0.5414 54.14%
Glucocorticoid receptor binding + 0.6277 62.77%
Aromatase binding + 0.5576 55.76%
PPAR gamma + 0.6044 60.44%
Honey bee toxicity - 0.8910 89.10%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.7853 78.53%
Fish aquatic toxicity + 0.8453 84.53%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 99.35% 99.17%
CHEMBL2581 P07339 Cathepsin D 97.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.64% 96.09%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 93.84% 85.94%
CHEMBL321 P14780 Matrix metalloproteinase 9 93.04% 92.12%
CHEMBL221 P23219 Cyclooxygenase-1 91.82% 90.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.33% 97.29%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.43% 89.34%
CHEMBL3401 O75469 Pregnane X receptor 89.96% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.17% 93.56%
CHEMBL1781 P11387 DNA topoisomerase I 88.18% 97.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.10% 94.33%
CHEMBL299 P17252 Protein kinase C alpha 87.84% 98.03%
CHEMBL340 P08684 Cytochrome P450 3A4 87.76% 91.19%
CHEMBL2996 Q05655 Protein kinase C delta 87.55% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.52% 100.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.68% 89.67%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 86.47% 92.08%
CHEMBL5255 O00206 Toll-like receptor 4 86.36% 92.50%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.66% 94.66%
CHEMBL283 P08254 Matrix metalloproteinase 3 83.71% 97.29%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.01% 90.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.75% 96.00%
CHEMBL239 Q07869 Peroxisome proliferator-activated receptor alpha 82.67% 90.75%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.61% 100.00%
CHEMBL2885 P07451 Carbonic anhydrase III 81.17% 87.45%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.43% 96.90%
CHEMBL332 P03956 Matrix metalloproteinase-1 80.25% 94.50%

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 163194884
LOTUS LTS0184908
wikiData Q104970288