PlantaeDB Logo
Login Sign-up

[(E)-6,7-dihydroxy-8-methoxy-2-methyl-9-oxo-9-[(2-oxoazepan-3-yl)amino]non-3-en-5-yl] tetradecanoate

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 16659165-0583-4323-b294-d70a6ad466e8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name [(E)-6,7-dihydroxy-8-methoxy-2-methyl-9-oxo-9-[(2-oxoazepan-3-yl)amino]non-3-en-5-yl] tetradecanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H56N2O7/c1-5-6-7-8-9-10-11-12-13-14-15-19-26(34)40-25(21-20-23(2)3)27(35)28(36)29(39-4)31(38)33-24-18-16-17-22-32-30(24)37/h20-21,23-25,27-29,35-36H,5-19,22H2,1-4H3,(H,32,37)(H,33,38)/b21-20+
InChI Key ZVRFWGNDDYSRLF-QZQOTICOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H56N2O7
Molecular Weight 568.80 g/mol
Exact Mass 568.40875213 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 6.80
Atomic LogP (AlogP) 4.33
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 21

Synonyms

Top
CHEMBL1966111
NSC-646847

2D Structure

Top
2D Structure of [(E)-6,7-dihydroxy-8-methoxy-2-methyl-9-oxo-9-[(2-oxoazepan-3-yl)amino]non-3-en-5-yl] tetradecanoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5974 59.74%
Caco-2 - 0.8293 82.93%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6585 65.85%
OATP2B1 inhibitior - 0.5736 57.36%
OATP1B1 inhibitior + 0.8844 88.44%
OATP1B3 inhibitior + 0.8926 89.26%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7927 79.27%
P-glycoprotein inhibitior + 0.6604 66.04%
P-glycoprotein substrate + 0.7164 71.64%
CYP3A4 substrate + 0.6149 61.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8692 86.92%
CYP3A4 inhibition - 0.6922 69.22%
CYP2C9 inhibition - 0.8797 87.97%
CYP2C19 inhibition - 0.9015 90.15%
CYP2D6 inhibition - 0.8958 89.58%
CYP1A2 inhibition - 0.9059 90.59%
CYP2C8 inhibition - 0.5719 57.19%
CYP inhibitory promiscuity - 0.9805 98.05%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6720 67.20%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9240 92.40%
Skin irritation - 0.7598 75.98%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4385 43.85%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8638 86.38%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.5895 58.95%
Acute Oral Toxicity (c) III 0.6773 67.73%
Estrogen receptor binding + 0.6472 64.72%
Androgen receptor binding - 0.5127 51.27%
Thyroid receptor binding - 0.5941 59.41%
Glucocorticoid receptor binding + 0.6073 60.73%
Aromatase binding - 0.5231 52.31%
PPAR gamma + 0.6426 64.26%
Honey bee toxicity - 0.9231 92.31%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5793 57.93%
Fish aquatic toxicity + 0.6846 68.46%

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
CHEMBL2581 P07339 Cathepsin D 99.04% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.34% 96.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 97.18% 92.88%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.33% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.94% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.96% 97.25%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.16% 93.03%
CHEMBL230 P35354 Cyclooxygenase-2 93.07% 89.63%
CHEMBL5255 O00206 Toll-like receptor 4 92.71% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.67% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.10% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.21% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.16% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.86% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.12% 91.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.67% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.18% 92.62%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.47% 90.08%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.03% 94.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.63% 90.71%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.86% 97.29%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.14% 96.61%
CHEMBL1075317 P61964 WD repeat-containing protein 5 84.02% 96.33%
CHEMBL2474 P53582 Methionine aminopeptidase 1 83.40% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.28% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.02% 99.23%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 82.79% 91.81%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 82.25% 96.25%
CHEMBL255 P29275 Adenosine A2b receptor 81.94% 98.59%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.44% 95.50%

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 5467019
LOTUS LTS0153915
wikiData Q105384530