PlantaeDB Logo
Login Sign-up

cyclo[OLeu-Pro-D-Phe-D-N(Me)Val-D-N(Me)Val-bAla]

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 c34e02a9-a088-4dbb-94ee-1a52396f7f09
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,10R,13R,16R,19S)-16-benzyl-11,14-dimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H53N5O7/c1-21(2)19-27-34(45)40-18-12-15-26(40)31(42)37-25(20-24-13-10-9-11-14-24)33(44)39(8)30(23(5)6)35(46)38(7)29(22(3)4)32(43)36-17-16-28(41)47-27/h9-11,13-14,21-23,25-27,29-30H,12,15-20H2,1-8H3,(H,36,43)(H,37,42)/t25-,26+,27+,29-,30-/m1/s1
InChI Key RTZWJENDDHDLIV-LCFSQTHNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H53N5O7
Molecular Weight 655.80 g/mol
Exact Mass 655.39449905 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 2.15
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of cyclo[OLeu-Pro-D-Phe-D-N(Me)Val-D-N(Me)Val-bAla]

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6125 61.25%
Caco-2 - 0.7883 78.83%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Lysosomes 0.5974 59.74%
OATP2B1 inhibitior - 0.5632 56.32%
OATP1B1 inhibitior + 0.8500 85.00%
OATP1B3 inhibitior + 0.9239 92.39%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8678 86.78%
P-glycoprotein inhibitior + 0.8092 80.92%
P-glycoprotein substrate + 0.8160 81.60%
CYP3A4 substrate + 0.6700 67.00%
CYP2C9 substrate - 0.5779 57.79%
CYP2D6 substrate - 0.8150 81.50%
CYP3A4 inhibition - 0.8954 89.54%
CYP2C9 inhibition - 0.7702 77.02%
CYP2C19 inhibition - 0.7059 70.59%
CYP2D6 inhibition - 0.9366 93.66%
CYP1A2 inhibition - 0.9294 92.94%
CYP2C8 inhibition + 0.4523 45.23%
CYP inhibitory promiscuity - 0.9207 92.07%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6098 60.98%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9395 93.95%
Skin irritation - 0.7964 79.64%
Skin corrosion - 0.9268 92.68%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6483 64.83%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.6605 66.05%
skin sensitisation - 0.8987 89.87%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8123 81.23%
Acute Oral Toxicity (c) III 0.6360 63.60%
Estrogen receptor binding + 0.7588 75.88%
Androgen receptor binding + 0.6592 65.92%
Thyroid receptor binding + 0.5684 56.84%
Glucocorticoid receptor binding + 0.7373 73.73%
Aromatase binding + 0.5861 58.61%
PPAR gamma + 0.7595 75.95%
Honey bee toxicity - 0.8351 83.51%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity - 0.3797 37.97%

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 99.82% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.89% 96.09%
CHEMBL3524 P56524 Histone deacetylase 4 95.12% 92.97%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.04% 97.64%
CHEMBL333 P08253 Matrix metalloproteinase-2 94.97% 96.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.36% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.71% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.26% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.85% 97.25%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.72% 82.38%
CHEMBL226 P30542 Adenosine A1 receptor 88.57% 95.93%
CHEMBL1902 P62942 FK506-binding protein 1A 88.49% 97.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.38% 97.09%
CHEMBL204 P00734 Thrombin 86.99% 96.01%
CHEMBL228 P31645 Serotonin transporter 86.97% 95.51%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.47% 93.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.19% 90.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.05% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.87% 85.14%
CHEMBL3837 P07711 Cathepsin L 85.12% 96.61%
CHEMBL255 P29275 Adenosine A2b receptor 84.79% 98.59%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.68% 97.14%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.45% 94.66%
CHEMBL4616 Q92847 Ghrelin receptor 84.31% 92.00%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.80% 96.25%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.68% 99.18%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.22% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.42% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.19% 93.03%

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 163195377
LOTUS LTS0252315
wikiData Q105245520