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Jaspamide D

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 634a946a-2175-4913-ad50-a1ca57348571
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (4R,7R,10R,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-10-ethyl-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/C37H47BrN4O6/c1-7-29-37(47)42(6)32(19-28-27-10-8-9-11-30(27)39-34(28)38)36(46)41-31(25-12-14-26(43)15-13-25)20-33(44)48-24(5)18-22(3)16-21(2)17-23(4)35(45)40-29/h8-16,22-24,29,31-32,39,43H,7,17-20H2,1-6H3,(H,40,45)(H,41,46)/b21-16+/t22-,23-,24-,29+,31+,32+/m0/s1
InChI Key WZBSTYSFQCNXMX-MABIMZPOSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C37H47BrN4O6
Molecular Weight 723.70 g/mol
Exact Mass 722.26790 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 6.09
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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CHEBI:66107
(4R,7R,10R,13S,15E,17R,19S)-7-[(2-Bromo-1H-indol-3-yl)methyl]-10-ethyl-4-(4-hydroxyphenyl)-8,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
(4R,7R,10R,13S,15E,17R,19S)-7-((2-bromo-1H-indol-3-yl)methyl)-10-ethyl-4-(4-hydroxyphenyl)-8,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
RefChem:150370
CHEMBL2041195
Q27134622

2D Structure

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2D Structure of Jaspamide D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9907 99.07%
Caco-2 - 0.8218 82.18%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.3891 38.91%
OATP2B1 inhibitior + 0.5759 57.59%
OATP1B1 inhibitior - 0.3433 34.33%
OATP1B3 inhibitior + 0.9174 91.74%
MATE1 inhibitior - 0.8035 80.35%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9945 99.45%
P-glycoprotein inhibitior + 0.8272 82.72%
P-glycoprotein substrate + 0.7381 73.81%
CYP3A4 substrate + 0.7282 72.82%
CYP2C9 substrate - 0.6095 60.95%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.5424 54.24%
CYP2C9 inhibition - 0.6468 64.68%
CYP2C19 inhibition - 0.6028 60.28%
CYP2D6 inhibition - 0.8693 86.93%
CYP1A2 inhibition - 0.7116 71.16%
CYP2C8 inhibition + 0.7794 77.94%
CYP inhibitory promiscuity + 0.6095 60.95%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7610 76.10%
Carcinogenicity (trinary) Non-required 0.4247 42.47%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9402 94.02%
Skin irritation - 0.7786 77.86%
Skin corrosion - 0.9278 92.78%
Ames mutagenesis + 0.6164 61.64%
Human Ether-a-go-go-Related Gene inhibition + 0.6786 67.86%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5335 53.35%
skin sensitisation - 0.8560 85.60%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8120 81.20%
Acute Oral Toxicity (c) III 0.5456 54.56%
Estrogen receptor binding + 0.7961 79.61%
Androgen receptor binding + 0.7557 75.57%
Thyroid receptor binding + 0.6173 61.73%
Glucocorticoid receptor binding + 0.7984 79.84%
Aromatase binding + 0.5925 59.25%
PPAR gamma + 0.7787 77.87%
Honey bee toxicity - 0.7356 73.56%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9949 99.49%

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 98.02% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.66% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 97.10% 91.49%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.07% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.68% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.49% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.69% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.12% 89.00%
CHEMBL206 P03372 Estrogen receptor alpha 94.14% 97.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.82% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.31% 94.45%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.05% 88.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.22% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.91% 85.14%
CHEMBL325 Q13547 Histone deacetylase 1 87.89% 95.92%
CHEMBL255 P29275 Adenosine A2b receptor 87.77% 98.59%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.68% 82.38%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.68% 91.71%
CHEMBL2996 Q05655 Protein kinase C delta 86.41% 97.79%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 84.58% 95.48%
CHEMBL202 P00374 Dihydrofolate reductase 84.56% 89.92%
CHEMBL217 P14416 Dopamine D2 receptor 84.24% 95.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.07% 92.94%
CHEMBL2535 P11166 Glucose transporter 83.56% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.20% 86.33%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.00% 96.39%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.21% 94.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.09% 93.00%

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 23584683
LOTUS LTS0222622
wikiData Q27134622