PlantaeDB Logo
Login Sign-up

cyclo[Gly-Trp-Pro-Gly-Val-Gly-Tyr(bR-OH)]

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 ac86caed-6b03-441a-afc4-439b077b78d0
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,9S,15S,21S)-9-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H44N8O9/c1-19(2)30-34(51)39-18-29(48)43-31(32(49)20-9-11-22(45)12-10-20)35(52)40-16-27(46)41-25(14-21-15-37-24-7-4-3-6-23(21)24)36(53)44-13-5-8-26(44)33(50)38-17-28(47)42-30/h3-4,6-7,9-12,15,19,25-26,30-32,37,45,49H,5,8,13-14,16-18H2,1-2H3,(H,38,50)(H,39,51)(H,40,52)(H,41,46)(H,42,47)(H,43,48)/t25-,26-,30-,31-,32+/m0/s1
InChI Key SYBLQDYULNRQHI-SHCYTNQISA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H44N8O9
Molecular Weight 732.80 g/mol
Exact Mass 732.32312501 g/mol
Topological Polar Surface Area (TPSA) 251.00 Ų
XlogP 0.70
Atomic LogP (AlogP) -1.39
H-Bond Acceptor 9
H-Bond Donor 9
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of cyclo[Gly-Trp-Pro-Gly-Val-Gly-Tyr(bR-OH)]

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9072 90.72%
Caco-2 - 0.9002 90.02%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7259 72.59%
OATP2B1 inhibitior + 0.5538 55.38%
OATP1B1 inhibitior + 0.8385 83.85%
OATP1B3 inhibitior + 0.9321 93.21%
MATE1 inhibitior - 0.8835 88.35%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8857 88.57%
P-glycoprotein inhibitior + 0.7584 75.84%
P-glycoprotein substrate + 0.8321 83.21%
CYP3A4 substrate + 0.7006 70.06%
CYP2C9 substrate - 0.8075 80.75%
CYP2D6 substrate - 0.7687 76.87%
CYP3A4 inhibition - 0.7918 79.18%
CYP2C9 inhibition - 0.8270 82.70%
CYP2C19 inhibition - 0.7809 78.09%
CYP2D6 inhibition - 0.9128 91.28%
CYP1A2 inhibition - 0.9280 92.80%
CYP2C8 inhibition + 0.5736 57.36%
CYP inhibitory promiscuity - 0.6151 61.51%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6321 63.21%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9299 92.99%
Skin irritation - 0.8011 80.11%
Skin corrosion - 0.9432 94.32%
Ames mutagenesis - 0.6354 63.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4760 47.60%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.5716 57.16%
skin sensitisation - 0.9060 90.60%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7606 76.06%
Acute Oral Toxicity (c) III 0.6351 63.51%
Estrogen receptor binding + 0.7744 77.44%
Androgen receptor binding + 0.6444 64.44%
Thyroid receptor binding + 0.5593 55.93%
Glucocorticoid receptor binding + 0.5626 56.26%
Aromatase binding + 0.5952 59.52%
PPAR gamma + 0.7444 74.44%
Honey bee toxicity - 0.7872 78.72%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.6455 64.55%

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 99.66% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.61% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.57% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.48% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.13% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 97.28% 88.56%
CHEMBL3524 P56524 Histone deacetylase 4 97.25% 92.97%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.25% 95.56%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 93.05% 83.10%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.07% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.00% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.79% 89.00%
CHEMBL1978 P11511 Cytochrome P450 19A1 91.12% 91.76%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 91.12% 96.39%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.88% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.84% 94.45%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.58% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.46% 97.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 89.16% 96.31%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.13% 99.18%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.05% 99.23%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 86.72% 90.71%
CHEMBL2535 P11166 Glucose transporter 86.08% 98.75%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.72% 89.62%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.17% 93.03%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 85.05% 96.69%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 85.02% 90.93%
CHEMBL1937 Q92769 Histone deacetylase 2 83.61% 94.75%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 83.35% 99.09%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.50% 82.38%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.44% 91.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.07% 92.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.07% 99.15%
CHEMBL4208 P20618 Proteasome component C5 81.67% 90.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.42% 93.40%

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 124303489
LOTUS LTS0259079
wikiData Q105263457