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Jaspamide E

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 ffa73143-0dc7-47ef-9bfc-e28dbec48482
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-10-(hydroxymethyl)-4-(4-hydroxyphenyl)-8,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H45BrN4O7/c1-20-14-21(2)16-23(4)48-32(44)18-29(24-10-12-25(43)13-11-24)39-35(46)31(17-27-26-8-6-7-9-28(26)38-33(27)37)41(5)36(47)30(19-42)40-34(45)22(3)15-20/h6-14,21-23,29-31,38,42-43H,15-19H2,1-5H3,(H,39,46)(H,40,45)/b20-14+/t21-,22-,23-,29+,30-,31+/m0/s1
InChI Key DHQOFPFBUAFCRJ-GFUVCHAISA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C36H45BrN4O7
Molecular Weight 725.70 g/mol
Exact Mass 724.24716 g/mol
Topological Polar Surface Area (TPSA) 161.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 4.67
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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CHEBI:66108
(4R,7R,10S,13S,15E,17R,19S)-7-[(2-Bromo-1H-indol-3-yl)methyl]-10-(hydroxymethyl)-4-(4-hydroxyphenyl)-8,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
Jasplakinolide E
CHEMBL1165575
Q27134623

2D Structure

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2D Structure of Jaspamide E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9828 98.28%
Caco-2 - 0.8392 83.92%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.3721 37.21%
OATP2B1 inhibitior - 0.5651 56.51%
OATP1B1 inhibitior - 0.3279 32.79%
OATP1B3 inhibitior + 0.9248 92.48%
MATE1 inhibitior - 0.8035 80.35%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9927 99.27%
P-glycoprotein inhibitior + 0.8016 80.16%
P-glycoprotein substrate + 0.7307 73.07%
CYP3A4 substrate + 0.7308 73.08%
CYP2C9 substrate - 0.8057 80.57%
CYP2D6 substrate - 0.8274 82.74%
CYP3A4 inhibition - 0.6960 69.60%
CYP2C9 inhibition - 0.7246 72.46%
CYP2C19 inhibition - 0.7321 73.21%
CYP2D6 inhibition - 0.8758 87.58%
CYP1A2 inhibition - 0.7618 76.18%
CYP2C8 inhibition + 0.7446 74.46%
CYP inhibitory promiscuity - 0.7561 75.61%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7610 76.10%
Carcinogenicity (trinary) Non-required 0.4452 44.52%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.9384 93.84%
Skin irritation - 0.7759 77.59%
Skin corrosion - 0.9276 92.76%
Ames mutagenesis + 0.6081 60.81%
Human Ether-a-go-go-Related Gene inhibition + 0.6534 65.34%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5335 53.35%
skin sensitisation - 0.8571 85.71%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6055 60.55%
Acute Oral Toxicity (c) III 0.5519 55.19%
Estrogen receptor binding + 0.8075 80.75%
Androgen receptor binding + 0.7564 75.64%
Thyroid receptor binding + 0.5971 59.71%
Glucocorticoid receptor binding + 0.7862 78.62%
Aromatase binding + 0.5977 59.77%
PPAR gamma + 0.7780 77.80%
Honey bee toxicity - 0.7638 76.38%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5548 55.48%
Fish aquatic toxicity + 0.9875 98.75%

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 98.65% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.72% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.45% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.28% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.23% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.53% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.32% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.70% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.62% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 93.39% 97.79%
CHEMBL3310 Q96DB2 Histone deacetylase 11 93.18% 88.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.49% 94.45%
CHEMBL206 P03372 Estrogen receptor alpha 89.94% 97.64%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.93% 82.38%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.68% 91.71%
CHEMBL325 Q13547 Histone deacetylase 1 85.14% 95.92%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.15% 97.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.09% 93.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.94% 89.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.68% 86.33%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.50% 96.39%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.44% 85.00%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 82.40% 98.46%
CHEMBL202 P00374 Dihydrofolate reductase 82.15% 89.92%
CHEMBL217 P14416 Dopamine D2 receptor 80.85% 95.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.83% 95.89%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 80.61% 95.48%

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 23584823
LOTUS LTS0245087
wikiData Q27134623