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[Glu4(OMe)]NOD-R

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

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Internal ID f48d36b6-4c88-4290-88ef-afb3d7663ee4
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (2Z,5R,6S,9S,12S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-16-methoxycarbonyl-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H62N8O10/c1-9-32-39(55)49-35(40(56)57)27(5)37(53)47-30(16-13-21-45-42(43)44)38(54)46-29(26(4)36(52)48-31(41(58)60-8)19-20-34(51)50(32)6)18-17-24(2)22-25(3)33(59-7)23-28-14-11-10-12-15-28/h9-12,14-15,17-18,22,25-27,29-31,33,35H,13,16,19-21,23H2,1-8H3,(H,46,54)(H,47,53)(H,48,52)(H,49,55)(H,56,57)(H4,43,44,45)/b18-17+,24-22+,32-9-/t25-,26-,27-,29-,30-,31+,33-,35+/m0/s1
InChI Key SKROSHQRBBELIN-NUGLJVOXSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C42H62N8O10
Molecular Weight 839.00 g/mol
Exact Mass 838.45889020 g/mol
Topological Polar Surface Area (TPSA) 274.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.06
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 13

Synonyms

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DTXSID501334304

2D Structure

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2D Structure of [Glu4(OMe)]NOD-R

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6687 66.87%
Caco-2 - 0.8615 86.15%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6722 67.22%
OATP2B1 inhibitior - 0.5699 56.99%
OATP1B1 inhibitior + 0.8231 82.31%
OATP1B3 inhibitior + 0.9269 92.69%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8705 87.05%
P-glycoprotein inhibitior + 0.7663 76.63%
P-glycoprotein substrate + 0.8712 87.12%
CYP3A4 substrate + 0.7293 72.93%
CYP2C9 substrate - 0.5798 57.98%
CYP2D6 substrate - 0.8872 88.72%
CYP3A4 inhibition - 0.9330 93.30%
CYP2C9 inhibition - 0.7569 75.69%
CYP2C19 inhibition - 0.7520 75.20%
CYP2D6 inhibition - 0.8917 89.17%
CYP1A2 inhibition - 0.7683 76.83%
CYP2C8 inhibition + 0.7512 75.12%
CYP inhibitory promiscuity - 0.9445 94.45%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6082 60.82%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.9131 91.31%
Skin irritation - 0.7632 76.32%
Skin corrosion - 0.9246 92.46%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7070 70.70%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.5199 51.99%
skin sensitisation - 0.8344 83.44%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6342 63.42%
Acute Oral Toxicity (c) I 0.6348 63.48%
Estrogen receptor binding + 0.8194 81.94%
Androgen receptor binding + 0.7339 73.39%
Thyroid receptor binding + 0.6329 63.29%
Glucocorticoid receptor binding + 0.7221 72.21%
Aromatase binding + 0.6134 61.34%
PPAR gamma + 0.7862 78.62%
Honey bee toxicity - 0.6963 69.63%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity - 0.4782 47.82%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.54% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.53% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.35% 83.82%
CHEMBL4072 P07858 Cathepsin B 98.81% 93.67%
CHEMBL3837 P07711 Cathepsin L 96.52% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.45% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.87% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.05% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.81% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.75% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.28% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.79% 97.64%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.97% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.37% 90.71%
CHEMBL2535 P11166 Glucose transporter 88.19% 98.75%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.47% 91.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.17% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.38% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.65% 96.47%
CHEMBL1255126 O15151 Protein Mdm4 84.34% 90.20%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.98% 89.67%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.78% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 82.76% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.87% 93.00%
CHEMBL255 P29275 Adenosine A2b receptor 81.00% 98.59%

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.
There are no matching plants.

Cross-Links

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PubChem 102252291
LOTUS LTS0009083
wikiData Q104246149