PlantaeDB Logo
Login Sign-up

NK13650A

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 ceff77c8-dc10-497b-8145-147817ba7f86
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Aspartic acid and derivatives
IUPAC Name (2S)-2-[[(3S)-3-carboxy-5-[[(1S)-1-carboxy-3-[5-[[(5S)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazin-2-ylidene]methyl]-2-hydroxyphenoxy]propyl]amino]-3-hydroxy-5-oxopentanoyl]amino]butanedioic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H37N7O15/c30-28(31)32-6-1-2-14-23(42)36-16(24(43)35-14)8-13-3-4-18(37)19(9-13)51-7-5-15(25(44)45)33-20(38)11-29(50,27(48)49)12-21(39)34-17(26(46)47)10-22(40)41/h3-4,8-9,14-15,17,37,50H,1-2,5-7,10-12H2,(H,33,38)(H,34,39)(H,35,43)(H,36,42)(H,40,41)(H,44,45)(H,46,47)(H,48,49)(H4,30,31,32)/t14-,15-,17-,29-/m0/s1
InChI Key CVSHHZDMYAPZPV-HHGYSXJGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H37N7O15
Molecular Weight 723.60 g/mol
Exact Mass 723.23476350 g/mol
Topological Polar Surface Area (TPSA) 380.00 Ų
XlogP -4.00
Atomic LogP (AlogP) -3.62
H-Bond Acceptor 12
H-Bond Donor 12
Rotatable Bonds 20

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of NK13650A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5929 59.29%
Caco-2 - 0.8751 87.51%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7914 79.14%
OATP2B1 inhibitior - 0.5757 57.57%
OATP1B1 inhibitior + 0.8465 84.65%
OATP1B3 inhibitior + 0.9382 93.82%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9375 93.75%
P-glycoprotein inhibitior + 0.7361 73.61%
P-glycoprotein substrate + 0.7271 72.71%
CYP3A4 substrate + 0.6851 68.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8316 83.16%
CYP3A4 inhibition - 0.9242 92.42%
CYP2C9 inhibition - 0.8526 85.26%
CYP2C19 inhibition - 0.8105 81.05%
CYP2D6 inhibition - 0.8818 88.18%
CYP1A2 inhibition - 0.7808 78.08%
CYP2C8 inhibition + 0.7387 73.87%
CYP inhibitory promiscuity - 0.9680 96.80%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.5956 59.56%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.9088 90.88%
Skin irritation - 0.7662 76.62%
Skin corrosion - 0.9242 92.42%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5078 50.78%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5198 51.98%
skin sensitisation - 0.8136 81.36%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.4564 45.64%
Acute Oral Toxicity (c) III 0.6126 61.26%
Estrogen receptor binding + 0.8062 80.62%
Androgen receptor binding + 0.7991 79.91%
Thyroid receptor binding + 0.5470 54.70%
Glucocorticoid receptor binding + 0.6003 60.03%
Aromatase binding + 0.6329 63.29%
PPAR gamma + 0.6932 69.32%
Honey bee toxicity - 0.7365 73.65%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6453 64.53%
Fish aquatic toxicity - 0.6238 62.38%

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 99.91% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.85% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 97.79% 90.20%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.20% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.00% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 96.36% 99.15%
CHEMBL4040 P28482 MAP kinase ERK2 96.35% 83.82%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.53% 94.62%
CHEMBL2581 P07339 Cathepsin D 93.88% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.49% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.55% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.09% 96.00%
CHEMBL3784 Q09472 Histone acetyltransferase p300 90.67% 93.33%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.34% 85.31%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.15% 92.88%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.91% 89.34%
CHEMBL2431 P31751 Serine/threonine-protein kinase AKT2 88.98% 98.33%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.28% 89.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.12% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.29% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.94% 89.00%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 85.99% 94.97%
CHEMBL2535 P11166 Glucose transporter 84.12% 98.75%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.77% 91.03%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 83.20% 97.23%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.97% 94.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.05% 95.50%
CHEMBL4644 P41968 Melanocortin receptor 3 80.81% 99.52%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.31% 100.00%

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 139587648
LOTUS LTS0270551
wikiData Q77571165