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Planktocyclin

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

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Internal ID e87f894c-a9f8-4a9e-8267-f116c8c67268
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,9S,12S,15S,18S,24S)-9-benzyl-18-(2-methylpropyl)-12-(2-methylsulfanylethyl)-3,15-di(propan-2-yl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H60N8O8S/c1-22(2)18-27-36(52)46-32(23(3)4)38(54)43-26(15-17-56-7)35(51)44-28(19-25-12-9-8-10-13-25)34(50)40-21-31(49)45-33(24(5)6)39(55)47-16-11-14-29(47)37(53)41-20-30(48)42-27/h8-10,12-13,22-24,26-29,32-33H,11,14-21H2,1-7H3,(H,40,50)(H,41,53)(H,42,48)(H,43,54)(H,44,51)(H,45,49)(H,46,52)/t26-,27-,28-,29-,32-,33-/m0/s1
InChI Key ZMRRRONVXWEVSB-ODNAPOIPSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C39H60N8O8S
Molecular Weight 801.00 g/mol
Exact Mass 800.42548208 g/mol
Topological Polar Surface Area (TPSA) 249.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 0.00
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

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CHEMBL400366
cyclo(Pro-Gly-Leu-Val-Met-Phe-Gly-Val)
DTXSID801334272
BDBM50224807

2D Structure

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2D Structure of Planktocyclin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8744 87.44%
Caco-2 - 0.8564 85.64%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.5558 55.58%
OATP2B1 inhibitior + 0.5616 56.16%
OATP1B1 inhibitior + 0.8653 86.53%
OATP1B3 inhibitior + 0.9342 93.42%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8609 86.09%
P-glycoprotein inhibitior + 0.7694 76.94%
P-glycoprotein substrate + 0.8600 86.00%
CYP3A4 substrate + 0.6630 66.30%
CYP2C9 substrate - 0.6124 61.24%
CYP2D6 substrate - 0.8167 81.67%
CYP3A4 inhibition - 0.9847 98.47%
CYP2C9 inhibition - 0.8988 89.88%
CYP2C19 inhibition - 0.8579 85.79%
CYP2D6 inhibition - 0.9243 92.43%
CYP1A2 inhibition - 0.9566 95.66%
CYP2C8 inhibition + 0.5833 58.33%
CYP inhibitory promiscuity - 0.9928 99.28%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6938 69.38%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9182 91.82%
Skin irritation - 0.7678 76.78%
Skin corrosion - 0.9023 90.23%
Ames mutagenesis - 0.6454 64.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6825 68.25%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.6480 64.80%
skin sensitisation - 0.8891 88.91%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.5667 56.67%
Acute Oral Toxicity (c) III 0.6922 69.22%
Estrogen receptor binding + 0.7872 78.72%
Androgen receptor binding + 0.6195 61.95%
Thyroid receptor binding + 0.5392 53.92%
Glucocorticoid receptor binding + 0.6041 60.41%
Aromatase binding + 0.6306 63.06%
PPAR gamma + 0.7336 73.36%
Honey bee toxicity - 0.7849 78.49%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.7132 71.32%

Targets

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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 99.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.16% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.83% 85.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.04% 97.64%
CHEMBL3524 P56524 Histone deacetylase 4 95.87% 92.97%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.64% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.71% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.35% 97.14%
CHEMBL1902 P62942 FK506-binding protein 1A 92.25% 97.05%
CHEMBL226 P30542 Adenosine A1 receptor 92.11% 95.93%
CHEMBL333 P08253 Matrix metalloproteinase-2 90.92% 96.31%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.25% 82.38%
CHEMBL4071 P08311 Cathepsin G 89.49% 94.64%
CHEMBL3202 P48147 Prolyl endopeptidase 89.36% 90.65%
CHEMBL1978 P11511 Cytochrome P450 19A1 89.16% 91.76%
CHEMBL221 P23219 Cyclooxygenase-1 88.70% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.58% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.33% 97.09%
CHEMBL228 P31645 Serotonin transporter 88.19% 95.51%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.49% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.86% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.60% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.85% 90.71%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.68% 88.56%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.65% 99.18%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 84.65% 99.09%
CHEMBL4447 Q9Y337 Kallikrein 5 83.94% 87.50%
CHEMBL220 P22303 Acetylcholinesterase 82.50% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.35% 93.03%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.20% 98.33%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.46% 92.67%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.37% 90.93%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 80.25% 97.50%

Plants that contains it

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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

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PubChem 23655167
LOTUS LTS0119099
wikiData Q77513881