PlantaeDB Logo
Login Sign-up

(3R)-N-[2-[[(2S)-6-amino-1-oxo-1-[[(3S,6R,9R,12S,15R)-3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]amino]hexan-2-yl]amino]-2-oxoethyl]-3-hydroxytetradecanamide

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 00a89a34-254c-45c5-bb1b-e2252fc44f0f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3R)-N-[2-[[(2S)-6-amino-1-oxo-1-[[(3S,6R,9R,12S,15R)-3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]amino]hexan-2-yl]amino]-2-oxoethyl]-3-hydroxytetradecanamide
SMILES (Canonical) CCCCCCCCCCCC(CC(=O)NCC(=O)NC(CCCCN)C(=O)NC1CCCCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCCCN)CCCCN)CCCCN)CCCCN)O
SMILES (Isomeric) CCCCCCCCCCC[C@H](CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCCCN)CCCCN)CCCCN)CCCCN)O
InChI InChI=1S/C52H101N13O9/c1-2-3-4-5-6-7-8-9-10-23-38(66)36-45(67)59-37-46(68)60-40(25-12-18-31-54)48(70)62-44-29-16-22-35-58-47(69)39(24-11-17-30-53)61-49(71)41(26-13-19-32-55)63-50(72)42(27-14-20-33-56)64-51(73)43(65-52(44)74)28-15-21-34-57/h38-44,66H,2-37,53-57H2,1H3,(H,58,69)(H,59,67)(H,60,68)(H,61,71)(H,62,70)(H,63,72)(H,64,73)(H,65,74)/t38-,39+,40+,41-,42-,43+,44-/m1/s1
InChI Key FMPZRHLLOQICIP-LIPBXUNOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C52H101N13O9
Molecular Weight 1052.40 g/mol
Exact Mass 1051.78452185 g/mol
Topological Polar Surface Area (TPSA) 383.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 0.63
H-Bond Acceptor 14
H-Bond Donor 14
Rotatable Bonds 37

Synonyms

Top
SCHEMBL31649388
CHEBI:211480
(3R)-N-[2-[[(2S)-6-amino-1-oxo-1-[[(3S,6R,9R,12S,15R)-3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]amino]hexan-2-yl]amino]-2-oxoethyl]-3-hydroxytetradecanamide

2D Structure

Top
2D Structure of (3R)-N-[2-[[(2S)-6-amino-1-oxo-1-[[(3S,6R,9R,12S,15R)-3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]amino]hexan-2-yl]amino]-2-oxoethyl]-3-hydroxytetradecanamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4800 48.00%
Caco-2 - 0.8593 85.93%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4771 47.71%
OATP2B1 inhibitior - 0.5678 56.78%
OATP1B1 inhibitior + 0.8910 89.10%
OATP1B3 inhibitior + 0.9190 91.90%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8236 82.36%
P-glycoprotein inhibitior + 0.7393 73.93%
P-glycoprotein substrate + 0.8549 85.49%
CYP3A4 substrate + 0.6597 65.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7635 76.35%
CYP3A4 inhibition - 0.9705 97.05%
CYP2C9 inhibition - 0.9484 94.84%
CYP2C19 inhibition - 0.9166 91.66%
CYP2D6 inhibition - 0.9156 91.56%
CYP1A2 inhibition - 0.9192 91.92%
CYP2C8 inhibition - 0.5780 57.80%
CYP inhibitory promiscuity - 0.9945 99.45%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6469 64.69%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.8945 89.45%
Skin irritation - 0.7642 76.42%
Skin corrosion - 0.9311 93.11%
Ames mutagenesis - 0.6978 69.78%
Human Ether-a-go-go-Related Gene inhibition - 0.3667 36.67%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8929 89.29%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.5318 53.18%
Acute Oral Toxicity (c) III 0.7617 76.17%
Estrogen receptor binding + 0.7357 73.57%
Androgen receptor binding + 0.6755 67.55%
Thyroid receptor binding + 0.5151 51.51%
Glucocorticoid receptor binding - 0.4637 46.37%
Aromatase binding + 0.6603 66.03%
PPAR gamma + 0.6713 67.13%
Honey bee toxicity - 0.8777 87.77%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.6497 64.97%
Fish aquatic toxicity - 0.7918 79.18%

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 99.67% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.29% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.33% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.15% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.30% 94.45%
CHEMBL230 P35354 Cyclooxygenase-2 95.02% 89.63%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 95.01% 97.23%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 94.80% 90.24%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.31% 97.29%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 94.27% 96.11%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 94.14% 95.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.59% 98.33%
CHEMBL236 P41143 Delta opioid receptor 93.55% 99.35%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.43% 99.17%
CHEMBL259 P32245 Melanocortin receptor 4 92.70% 95.38%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.52% 92.88%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 92.24% 96.67%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 92.23% 94.55%
CHEMBL4581 P52732 Kinesin-like protein 1 92.11% 93.18%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.99% 97.25%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.33% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.16% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.95% 93.56%
CHEMBL1075317 P61964 WD repeat-containing protein 5 90.72% 96.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.41% 90.08%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 90.17% 89.33%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 90.13% 98.24%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.06% 98.05%
CHEMBL221 P23219 Cyclooxygenase-1 89.50% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.93% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.93% 94.66%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.03% 93.10%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.76% 82.69%
CHEMBL5255 O00206 Toll-like receptor 4 87.17% 92.50%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 87.06% 82.86%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 86.10% 80.33%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 86.00% 96.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.23% 89.50%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 85.11% 88.42%
CHEMBL2514 O95665 Neurotensin receptor 2 84.92% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.21% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.10% 96.90%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.89% 93.03%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.89% 95.00%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 82.33% 95.71%
CHEMBL3384 Q16512 Protein kinase N1 81.74% 80.71%
CHEMBL340 P08684 Cytochrome P450 3A4 81.29% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.14% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.01% 96.47%

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 53382110
LOTUS LTS0037401
wikiData Q77521093