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Asperpeptide A

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 d648bcc5-d8d3-4fc1-9f56-5e2777038ef4
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (4S,10S,13S,16S)-21-hydroxy-16-[(4-hydroxyphenyl)methyl]-10,13-dimethyl-2,8,11,14,17-pentazatricyclo[17.4.0.04,8]tricosa-1(19),20,22-triene-3,9,12,15,18-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H31N5O7/c1-14-23(35)29-15(2)27(39)32-11-3-4-22(32)26(38)30-20-10-9-18(34)13-19(20)24(36)31-21(25(37)28-14)12-16-5-7-17(33)8-6-16/h5-10,13-15,21-22,33-34H,3-4,11-12H2,1-2H3,(H,28,37)(H,29,35)(H,30,38)(H,31,36)/t14-,15-,21-,22-/m0/s1
InChI Key OZUSOFRSIVJVID-KDIGXEEGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H31N5O7
Molecular Weight 537.60 g/mol
Exact Mass 537.22234834 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.39
H-Bond Acceptor 7
H-Bond Donor 6
Rotatable Bonds 2

Synonyms

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(4S,10S,13S,16S)-21-hydroxy-16-((4-hydroxyphenyl)methyl)-10,13-dimethyl-2,8,11,14,17-pentazatricyclo(17.4.0.04,8)tricosa-1(19),20,22-triene-3,9,12,15,18-pentone
(4S,10S,13S,16S)-21-hydroxy-16-[(4-hydroxyphenyl)methyl]-10,13-dimethyl-2,8,11,14,17-pentazatricyclo[17.4.0.04,8]tricosa-1(19),20,22-triene-3,9,12,15,18-pentone
RefChem:916366
CHEMBL3315357
CHEBI:214120

2D Structure

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2D Structure of Asperpeptide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5571 55.71%
Caco-2 - 0.8761 87.61%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8349 83.49%
OATP2B1 inhibitior - 0.7129 71.29%
OATP1B1 inhibitior + 0.8033 80.33%
OATP1B3 inhibitior + 0.9289 92.89%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.9133 91.33%
BSEP inhibitior + 0.6698 66.98%
P-glycoprotein inhibitior + 0.6634 66.34%
P-glycoprotein substrate + 0.8502 85.02%
CYP3A4 substrate + 0.6787 67.87%
CYP2C9 substrate - 0.5775 57.75%
CYP2D6 substrate - 0.8696 86.96%
CYP3A4 inhibition - 0.8175 81.75%
CYP2C9 inhibition - 0.7551 75.51%
CYP2C19 inhibition - 0.8296 82.96%
CYP2D6 inhibition - 0.8573 85.73%
CYP1A2 inhibition - 0.8887 88.87%
CYP2C8 inhibition + 0.5785 57.85%
CYP inhibitory promiscuity - 0.7444 74.44%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6750 67.50%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9629 96.29%
Skin irritation - 0.8131 81.31%
Skin corrosion - 0.9474 94.74%
Ames mutagenesis - 0.6354 63.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4405 44.05%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5408 54.08%
skin sensitisation - 0.9027 90.27%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.5572 55.72%
Acute Oral Toxicity (c) III 0.7127 71.27%
Estrogen receptor binding - 0.4838 48.38%
Androgen receptor binding + 0.7927 79.27%
Thyroid receptor binding + 0.5292 52.92%
Glucocorticoid receptor binding + 0.6345 63.45%
Aromatase binding - 0.6173 61.73%
PPAR gamma + 0.7135 71.35%
Honey bee toxicity - 0.8806 88.06%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9158 91.58%

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 99.66% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.55% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.44% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.42% 85.14%
CHEMBL1902 P62942 FK506-binding protein 1A 95.37% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.21% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.97% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.94% 97.25%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.33% 93.40%
CHEMBL217 P14416 Dopamine D2 receptor 93.13% 95.62%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.65% 90.08%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 92.22% 90.93%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.04% 82.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.88% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.85% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.86% 92.88%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.95% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.45% 86.33%
CHEMBL3524 P56524 Histone deacetylase 4 88.35% 92.97%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.52% 91.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.88% 90.71%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.84% 91.03%
CHEMBL206 P03372 Estrogen receptor alpha 86.05% 97.64%
CHEMBL4208 P20618 Proteasome component C5 85.86% 90.00%
CHEMBL1937 Q92769 Histone deacetylase 2 85.12% 94.75%
CHEMBL238 Q01959 Dopamine transporter 84.90% 95.88%
CHEMBL226 P30542 Adenosine A1 receptor 84.74% 95.93%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.84% 99.18%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 82.84% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.06% 94.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.06% 85.11%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 82.05% 96.69%
CHEMBL301 P24941 Cyclin-dependent kinase 2 82.03% 91.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.18% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.94% 97.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.17% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.02% 89.00%

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 118708144
LOTUS LTS0104974
wikiData Q77561017