PlantaeDB Logo
Login Sign-up

CID 74951433

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 a3661286-4470-4431-b2da-1eda526ecde4
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-[[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]amino]pentan-2-yl]amino]-2-oxoethyl]-3-hydroxy-12-methyltridecanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H101N15O9/c1-36(2)20-7-5-3-4-6-8-21-37(68)34-44(69)61-35-45(70)62-39(27-19-33-60-52(57)58)47(72)64-43-26-13-18-32-59-46(71)38(22-9-14-28-53)63-48(73)40(23-10-15-29-54)65-49(74)41(24-11-16-30-55)66-50(75)42(67-51(43)76)25-12-17-31-56/h36-43,68H,3-35,53-56H2,1-2H3,(H,59,71)(H,61,69)(H,62,70)(H,63,73)(H,64,72)(H,65,74)(H,66,75)(H,67,76)(H4,57,58,60)
InChI Key CAOURFMFJMPACU-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C52H101N15O9
Molecular Weight 1080.50 g/mol
Exact Mass 1079.79066986 g/mol
Topological Polar Surface Area (TPSA) 422.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -0.59
H-Bond Acceptor 14
H-Bond Donor 15
Rotatable Bonds 36

Synonyms

Top
CHEBI:202070
N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-[[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]amino]pentan-2-yl]amino]-2-oxoethyl]-3-hydroxy-12-methyltridecanamide

2D Structure

Top
2D Structure of CID 74951433

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6319 63.19%
Caco-2 - 0.8576 85.76%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6246 62.46%
OATP2B1 inhibitior - 0.7180 71.80%
OATP1B1 inhibitior + 0.8842 88.42%
OATP1B3 inhibitior + 0.9305 93.05%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6787 67.87%
BSEP inhibitior + 0.9296 92.96%
P-glycoprotein inhibitior + 0.7423 74.23%
P-glycoprotein substrate + 0.8706 87.06%
CYP3A4 substrate + 0.6925 69.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7798 77.98%
CYP3A4 inhibition - 0.9660 96.60%
CYP2C9 inhibition - 0.9088 90.88%
CYP2C19 inhibition - 0.8881 88.81%
CYP2D6 inhibition - 0.9114 91.14%
CYP1A2 inhibition - 0.9227 92.27%
CYP2C8 inhibition + 0.4826 48.26%
CYP inhibitory promiscuity - 0.9971 99.71%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6208 62.08%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.8964 89.64%
Skin irritation - 0.7530 75.30%
Skin corrosion - 0.9193 91.93%
Ames mutagenesis - 0.5578 55.78%
Human Ether-a-go-go-Related Gene inhibition - 0.3991 39.91%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8405 84.05%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.6018 60.18%
Acute Oral Toxicity (c) III 0.6653 66.53%
Estrogen receptor binding + 0.7555 75.55%
Androgen receptor binding + 0.6616 66.16%
Thyroid receptor binding + 0.5227 52.27%
Glucocorticoid receptor binding - 0.4687 46.87%
Aromatase binding + 0.6776 67.76%
PPAR gamma + 0.6854 68.54%
Honey bee toxicity - 0.8074 80.74%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5163 51.63%
Fish aquatic toxicity - 0.7295 72.95%

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 99.49% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.13% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.83% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.95% 94.45%
CHEMBL2094135 Q96BI3 Gamma-secretase 97.36% 98.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.82% 97.09%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 96.55% 97.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 95.70% 90.71%
CHEMBL259 P32245 Melanocortin receptor 4 95.20% 95.38%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 94.95% 96.11%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 94.91% 88.42%
CHEMBL4588 P22894 Matrix metalloproteinase 8 94.88% 94.66%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 94.64% 92.88%
CHEMBL236 P41143 Delta opioid receptor 94.28% 99.35%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 94.01% 93.10%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.39% 98.33%
CHEMBL4581 P52732 Kinesin-like protein 1 92.73% 93.18%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.94% 85.14%
CHEMBL204 P00734 Thrombin 91.79% 96.01%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 91.33% 96.67%
CHEMBL1075317 P61964 WD repeat-containing protein 5 90.85% 96.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.67% 95.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.63% 97.29%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.50% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.64% 99.17%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 89.08% 98.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.91% 96.47%
CHEMBL2514 O95665 Neurotensin receptor 2 88.73% 100.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 88.58% 82.86%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 88.54% 89.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.25% 93.56%
CHEMBL1255126 O15151 Protein Mdm4 88.08% 90.20%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 87.88% 96.67%
CHEMBL230 P35354 Cyclooxygenase-2 87.58% 89.63%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.37% 82.69%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.08% 89.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.45% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.40% 100.00%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 86.00% 94.55%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.51% 100.00%
CHEMBL2593 P30419 Peptide N-myristoyltransferase 1 85.04% 93.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.79% 93.03%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.45% 95.56%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 84.19% 98.94%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.02% 93.00%
CHEMBL2535 P11166 Glucose transporter 83.82% 98.75%
CHEMBL226 P30542 Adenosine A1 receptor 83.73% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 83.64% 90.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.32% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.21% 96.00%
CHEMBL325 Q13547 Histone deacetylase 1 83.12% 95.92%
CHEMBL3837 P07711 Cathepsin L 82.95% 96.61%
CHEMBL3384 Q16512 Protein kinase N1 82.84% 80.71%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.72% 95.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.68% 96.38%
CHEMBL1293287 P14735 Insulin-degrading enzyme 81.59% 88.10%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.72% 94.33%
CHEMBL1801 P00747 Plasminogen 80.39% 92.44%

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 74951433
LOTUS LTS0162546
wikiData Q77368969