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Patellin 2

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 ae8cf641-42a9-4e19-9ea6-5419105ddd9b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S,5S,8S,14S,17S,20S)-5,17-bis[1-(2-methylbut-3-en-2-yloxy)ethyl]-2-(2-methylpropyl)-14-propan-2-yl-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H60N6O7S/c1-13-36(9,10)49-22(7)28-32(46)38-24(18-20(3)4)34-39-25(19-51-34)30(44)41-29(23(8)50-37(11,12)14-2)33(47)40-27(21(5)6)35(48)43-17-15-16-26(43)31(45)42-28/h13-14,20-29H,1-2,15-19H2,3-12H3,(H,38,46)(H,40,47)(H,41,44)(H,42,45)/t22?,23?,24-,25+,26-,27-,28-,29-/m0/s1
InChI Key PXBQBGADJRIZRZ-GSFPJELCSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C37H60N6O7S
Molecular Weight 733.00 g/mol
Exact Mass 732.42441945 g/mol
Topological Polar Surface Area (TPSA) 193.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 2.89
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 11

Synonyms

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(2S,5S,8S,14S,17S,20R)-5,17-bis((1R)-1-(2-methylbut-3-en-2-yloxy)ethyl)-2-(2-methylpropyl)-14-propan-2-yl-22-thia-3,6,12,15,18,23-hexazatricyclo(18.2.1.08,12)tricos-1(23)-ene-4,7,13,16,19-pentone
(2S,5S,8S,14S,17S,20R)-5,17-bis[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2-(2-methylpropyl)-14-propan-2-yl-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone
(2S,5S,8S,14S,17S,20S)-5,17-bis((1R)-1-(2-methylbut-3-en-2-yloxy)ethyl)-2-(2-methylpropyl)-14-propan-2-yl-22-thia-3,6,12,15,18,23-hexazatricyclo(18.2.1.08,12)tricos-1(23)-ene-4,7,13,16,19-pentone
(2S,5S,8S,14S,17S,20S)-5,17-bis(1-(2-methylbut-3-en-2-yloxy)ethyl)-2-(2-methylpropyl)-14-propan-2-yl-22-thia-3,6,12,15,18,23-hexazatricyclo(18.2.1.08,12)tricos-1(23)-ene-4,7,13,16,19-pentone
(2S,5S,8S,14S,17S,20S)-5,17-bis[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2-(2-methylpropyl)-14-propan-2-yl-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone
(2S,5S,8S,14S,17S,20S)-5,17-bis[1-(2-methylbut-3-en-2-yloxy)ethyl]-2-(2-methylpropyl)-14-propan-2-yl-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone
RefChem:170170
SCHEMBL29408457

2D Structure

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2D Structure of Patellin 2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5836 58.36%
Caco-2 - 0.8454 84.54%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5140 51.40%
OATP2B1 inhibitior + 0.7083 70.83%
OATP1B1 inhibitior + 0.8585 85.85%
OATP1B3 inhibitior + 0.9323 93.23%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9681 96.81%
P-glycoprotein inhibitior + 0.7582 75.82%
P-glycoprotein substrate + 0.7268 72.68%
CYP3A4 substrate + 0.6683 66.83%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.8433 84.33%
CYP3A4 inhibition - 0.6379 63.79%
CYP2C9 inhibition - 0.8155 81.55%
CYP2C19 inhibition - 0.7323 73.23%
CYP2D6 inhibition - 0.8867 88.67%
CYP1A2 inhibition - 0.8449 84.49%
CYP2C8 inhibition + 0.4461 44.61%
CYP inhibitory promiscuity - 0.9416 94.16%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5462 54.62%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.9105 91.05%
Skin irritation - 0.7489 74.89%
Skin corrosion - 0.9051 90.51%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4250 42.50%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5488 54.88%
skin sensitisation - 0.8274 82.74%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.5666 56.66%
Acute Oral Toxicity (c) III 0.5954 59.54%
Estrogen receptor binding + 0.7731 77.31%
Androgen receptor binding + 0.6759 67.59%
Thyroid receptor binding + 0.5680 56.80%
Glucocorticoid receptor binding + 0.6973 69.73%
Aromatase binding + 0.6466 64.66%
PPAR gamma + 0.7569 75.69%
Honey bee toxicity - 0.7310 73.10%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9609 96.09%

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 98.94% 98.95%
CHEMBL3524 P56524 Histone deacetylase 4 97.85% 92.97%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.75% 97.25%
CHEMBL1902 P62942 FK506-binding protein 1A 97.09% 97.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.99% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.97% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.00% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.32% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 92.31% 94.75%
CHEMBL5203 P33316 dUTP pyrophosphatase 91.89% 99.18%
CHEMBL333 P08253 Matrix metalloproteinase-2 90.91% 96.31%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.61% 82.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.18% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.03% 95.89%
CHEMBL228 P31645 Serotonin transporter 89.37% 95.51%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.00% 97.64%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.31% 94.66%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.85% 98.05%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.18% 85.14%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 86.24% 90.24%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.00% 93.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.26% 89.34%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.76% 90.93%
CHEMBL284 P27487 Dipeptidyl peptidase IV 84.71% 95.69%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.59% 98.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.48% 91.11%
CHEMBL332 P03956 Matrix metalloproteinase-1 83.80% 94.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.17% 96.90%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.09% 93.40%
CHEMBL238 Q01959 Dopamine transporter 81.59% 95.88%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.54% 100.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.45% 96.25%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.01% 92.88%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.99% 91.03%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.89% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.54% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.13% 96.47%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.11% 88.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.01% 86.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 24762149
LOTUS LTS0096471
wikiData Q105216092