PlantaeDB Logo
Login Sign-up

Eurystatin C

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 6504620c-b19f-4d2e-ba0e-a3894d0b919e
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (E)-6-methyl-N-(7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl)hept-2-enamide
SMILES (Canonical) CC1C(=O)C(=O)NC(C(=O)NCCCC(C(=O)N1)NC(=O)C=CCCC(C)C)C(C)C
SMILES (Isomeric) CC1C(=O)C(=O)NC(C(=O)NCCCC(C(=O)N1)NC(=O)/C=C/CCC(C)C)C(C)C
InChI InChI=1S/C22H36N4O5/c1-13(2)9-6-7-11-17(27)25-16-10-8-12-23-21(30)18(14(3)4)26-22(31)19(28)15(5)24-20(16)29/h7,11,13-16,18H,6,8-10,12H2,1-5H3,(H,23,30)(H,24,29)(H,25,27)(H,26,31)/b11-7+
InChI Key AFJZBVRODZOFAV-YRNVUSSQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C22H36N4O5
Molecular Weight 436.50 g/mol
Exact Mass 436.26857026 g/mol
Topological Polar Surface Area (TPSA) 133.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 0.59
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

Top
(E)-6-methyl-N-(7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl)hept-2-enamide
(2E)-N-(2,9-Dihydroxy-7-methyl-5,6-dioxo-3-(propan-2-yl)-1,4,8-triazacyclotrideca-1,8-dien-10-yl)-6-methylhept-2-enimidate
(2E)-N-[2,9-Dihydroxy-7-methyl-5,6-dioxo-3-(propan-2-yl)-1,4,8-triazacyclotrideca-1,8-dien-10-yl]-6-methylhept-2-enimidate
(E)-6-methyl-N-((3S,7S,10S)-7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl)hept-2-enamide
(E)-6-methyl-N-[(3S,7S,10S)-7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl]hept-2-enamide
RefChem:139567
158761-06-9
CHEBI:200900

2D Structure

Top
2D Structure of Eurystatin C

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8031 80.31%
Caco-2 - 0.6893 68.93%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Nucleus 0.4210 42.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8743 87.43%
OATP1B3 inhibitior + 0.9268 92.68%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.5227 52.27%
P-glycoprotein inhibitior + 0.6448 64.48%
P-glycoprotein substrate + 0.7067 70.67%
CYP3A4 substrate + 0.6125 61.25%
CYP2C9 substrate - 0.8176 81.76%
CYP2D6 substrate - 0.8950 89.50%
CYP3A4 inhibition - 0.8198 81.98%
CYP2C9 inhibition - 0.8564 85.64%
CYP2C19 inhibition - 0.8278 82.78%
CYP2D6 inhibition - 0.9316 93.16%
CYP1A2 inhibition - 0.9003 90.03%
CYP2C8 inhibition - 0.7862 78.62%
CYP inhibitory promiscuity - 0.9063 90.63%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6620 66.20%
Eye corrosion - 0.9820 98.20%
Eye irritation - 0.9692 96.92%
Skin irritation - 0.7604 76.04%
Skin corrosion - 0.9224 92.24%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7677 76.77%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8541 85.41%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7166 71.66%
Acute Oral Toxicity (c) III 0.6581 65.81%
Estrogen receptor binding - 0.4751 47.51%
Androgen receptor binding - 0.5146 51.46%
Thyroid receptor binding + 0.5194 51.94%
Glucocorticoid receptor binding - 0.4868 48.68%
Aromatase binding - 0.5192 51.92%
PPAR gamma + 0.6206 62.06%
Honey bee toxicity - 0.8973 89.73%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity - 0.6805 68.05%

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 97.33% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.88% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.37% 89.34%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.06% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.65% 97.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.32% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.44% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.86% 96.47%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.60% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 89.11% 95.93%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.88% 91.03%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.68% 96.38%
CHEMBL1937 Q92769 Histone deacetylase 2 88.44% 94.75%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.26% 92.88%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.84% 95.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.48% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.42% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.22% 94.33%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.41% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.37% 93.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.71% 88.56%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.68% 96.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.68% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.47% 93.03%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 80.98% 98.24%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.53% 85.14%

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 139584176
LOTUS LTS0118062
wikiData Q77280540