PlantaeDB Logo
Login Sign-up

1-[2-[[2-[[2-[(3-Amino-10-chlorodecanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

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 f428f45f-4f48-4e50-81bd-e66bf9235fc9
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 1-[2-[[2-[[2-[(3-amino-10-chlorodecanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILES (Canonical) CC(C)CC(C(=O)N(C)C(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)CC(CCCCCCCCl)N
SMILES (Isomeric) CC(C)CC(C(=O)N(C)C(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)CC(CCCCCCCCl)N
InChI InChI=1S/C40H58ClN5O8/c1-26(2)22-33(38(51)45(3)35(24-28-14-18-31(48)19-15-28)39(52)46-21-9-11-34(46)40(53)54)44-37(50)32(23-27-12-16-30(47)17-13-27)43-36(49)25-29(42)10-7-5-4-6-8-20-41/h12-19,26,29,32-35,47-48H,4-11,20-25,42H2,1-3H3,(H,43,49)(H,44,50)(H,53,54)
InChI Key DRNVSYAWHUZNCC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H58ClN5O8
Molecular Weight 772.40 g/mol
Exact Mass 771.3973915 g/mol
Topological Polar Surface Area (TPSA) 203.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 4.10
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 22

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 1-[2-[[2-[[2-[(3-Amino-10-chlorodecanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7171 71.71%
Caco-2 - 0.8618 86.18%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5471 54.71%
OATP2B1 inhibitior - 0.5770 57.70%
OATP1B1 inhibitior + 0.8868 88.68%
OATP1B3 inhibitior + 0.9255 92.55%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9407 94.07%
P-glycoprotein inhibitior + 0.7546 75.46%
P-glycoprotein substrate + 0.8540 85.40%
CYP3A4 substrate + 0.7317 73.17%
CYP2C9 substrate - 0.7929 79.29%
CYP2D6 substrate - 0.8047 80.47%
CYP3A4 inhibition - 0.5178 51.78%
CYP2C9 inhibition - 0.8178 81.78%
CYP2C19 inhibition - 0.7609 76.09%
CYP2D6 inhibition - 0.8503 85.03%
CYP1A2 inhibition - 0.9109 91.09%
CYP2C8 inhibition + 0.5606 56.06%
CYP inhibitory promiscuity - 0.8775 87.75%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6000 60.00%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9185 91.85%
Skin irritation - 0.7817 78.17%
Skin corrosion - 0.9245 92.45%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4178 41.78%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8794 87.94%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7029 70.29%
Acute Oral Toxicity (c) III 0.5726 57.26%
Estrogen receptor binding + 0.8333 83.33%
Androgen receptor binding + 0.7376 73.76%
Thyroid receptor binding + 0.5495 54.95%
Glucocorticoid receptor binding + 0.6263 62.63%
Aromatase binding + 0.5850 58.50%
PPAR gamma + 0.7269 72.69%
Honey bee toxicity - 0.7882 78.82%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6548 65.48%
Fish aquatic toxicity + 0.9635 96.35%

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 99.83% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.78% 96.61%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 98.86% 93.10%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.40% 96.09%
CHEMBL2514 O95665 Neurotensin receptor 2 97.54% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.99% 98.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.61% 99.17%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 95.62% 97.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.69% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.52% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.71% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.61% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.46% 94.45%
CHEMBL3492 P49721 Proteasome Macropain subunit 93.37% 90.24%
CHEMBL237 P41145 Kappa opioid receptor 93.13% 98.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.84% 93.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.19% 97.64%
CHEMBL340 P08684 Cytochrome P450 3A4 91.98% 91.19%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 91.51% 92.86%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 91.24% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.09% 95.56%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 91.00% 98.24%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.69% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.20% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.12% 95.89%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 89.66% 82.86%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.92% 95.17%
CHEMBL1255126 O15151 Protein Mdm4 86.62% 90.20%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.50% 96.47%
CHEMBL4123 P30989 Neurotensin receptor 1 85.79% 96.67%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 85.52% 83.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.03% 100.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.88% 99.18%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.55% 100.00%
CHEMBL4208 P20618 Proteasome component C5 83.21% 90.00%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 82.99% 100.00%
CHEMBL236 P41143 Delta opioid receptor 82.88% 99.35%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 82.41% 96.67%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.41% 96.90%
CHEMBL2535 P11166 Glucose transporter 81.94% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.74% 97.14%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.67% 85.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.54% 96.95%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 81.17% 95.34%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.57% 97.50%
CHEMBL206 P03372 Estrogen receptor alpha 80.53% 97.64%
CHEMBL261 P00915 Carbonic anhydrase I 80.29% 96.76%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 80.26% 96.03%

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 85193921
LOTUS LTS0024782
wikiData Q103818664