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Jaspamide K

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 561d6dba-9845-4a94-8d63-72652f63cdc5
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]-14-hydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
SMILES (Canonical) CC1CC(OC(=O)CC(NC(=O)C(N(C(=O)C(NC(=O)C(C(C(=C1)C)O)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C
SMILES (Isomeric) C[C@@H]\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C(/C(=C1)/C)O)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C
InChI InChI=1S/C36H45BrN4O7/c1-19-15-20(2)32(44)22(4)34(45)38-23(5)36(47)41(6)30(17-27-26-9-7-8-10-28(26)39-33(27)37)35(46)40-29(18-31(43)48-21(3)16-19)24-11-13-25(42)14-12-24/h7-15,19,21-23,29-30,32,39,42,44H,16-18H2,1-6H3,(H,38,45)(H,40,46)/b20-15+/t19-,21-,22-,23-,29+,30+,32?/m0/s1
InChI Key KKIASCJKLSEAED-NDBXTNKWSA-N
Popularity 1 reference 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 4.50
Atomic LogP (AlogP) 4.67
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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(4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-14-hydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
CHEBI:66112
(4R,7R,10S,13S,15E,17R,19S)-7-((2-bromo-1H-indol-3-yl)methyl)-14-hydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
RefChem:150375
1045722-08-4
CHEMBL2041196
Q27134627

2D Structure

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2D Structure of Jaspamide K

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9819 98.19%
Caco-2 - 0.8282 82.82%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.3402 34.02%
OATP2B1 inhibitior + 0.7119 71.19%
OATP1B1 inhibitior + 0.6875 68.75%
OATP1B3 inhibitior + 0.9149 91.49%
MATE1 inhibitior - 0.8235 82.35%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9956 99.56%
P-glycoprotein inhibitior + 0.8117 81.17%
P-glycoprotein substrate + 0.7467 74.67%
CYP3A4 substrate + 0.7315 73.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8099 80.99%
CYP3A4 inhibition - 0.6730 67.30%
CYP2C9 inhibition - 0.7006 70.06%
CYP2C19 inhibition - 0.6504 65.04%
CYP2D6 inhibition - 0.8801 88.01%
CYP1A2 inhibition - 0.7418 74.18%
CYP2C8 inhibition + 0.7449 74.49%
CYP inhibitory promiscuity + 0.6210 62.10%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Danger 0.4191 41.91%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.9403 94.03%
Skin irritation - 0.7794 77.94%
Skin corrosion - 0.9280 92.80%
Ames mutagenesis + 0.6718 67.18%
Human Ether-a-go-go-Related Gene inhibition + 0.6493 64.93%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5102 51.02%
skin sensitisation - 0.8588 85.88%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8019 80.19%
Acute Oral Toxicity (c) III 0.5332 53.32%
Estrogen receptor binding + 0.8311 83.11%
Androgen receptor binding + 0.7548 75.48%
Thyroid receptor binding + 0.6350 63.50%
Glucocorticoid receptor binding + 0.7783 77.83%
Aromatase binding + 0.5632 56.32%
PPAR gamma + 0.7705 77.05%
Honey bee toxicity - 0.7097 70.97%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9902 99.02%

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 98.68% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.17% 90.08%
CHEMBL1951 P21397 Monoamine oxidase A 97.68% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.43% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.25% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.70% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.36% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.02% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.07% 96.09%
CHEMBL206 P03372 Estrogen receptor alpha 92.72% 97.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.37% 85.14%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 91.08% 89.67%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.07% 88.56%
CHEMBL325 Q13547 Histone deacetylase 1 90.23% 95.92%
CHEMBL255 P29275 Adenosine A2b receptor 88.03% 98.59%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.93% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 87.85% 97.79%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.44% 91.71%
CHEMBL2535 P11166 Glucose transporter 84.47% 98.75%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 84.12% 95.48%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.78% 93.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.54% 96.39%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.49% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.35% 95.89%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.75% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.50% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.41% 99.17%

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 25017717
LOTUS LTS0239764
wikiData Q27134627