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Jaspamide B

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 1b29c7e0-378a-4e43-b9f1-234eecea6676
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (4R,7R,10S,13S,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadecane-2,6,9,12,16-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H43BrN4O7/c1-19-15-21(3)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(24-11-13-25(42)14-12-24)18-31(43)48-22(4)16-20(2)32(19)44/h7-14,20-23,29-30,39,42H,1,15-18H2,2-6H3,(H,38,45)(H,40,46)/t20-,21+,22+,23+,29-,30-/m1/s1
InChI Key ZPXZSAWIJKVCLD-JARXUDBDSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C36H43BrN4O7
Molecular Weight 723.70 g/mol
Exact Mass 722.23151 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 4.88
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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Jasplakinolide B
CHEBI:66105
(4R,7R,10S,13S,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadecane-2,6,9,12,16-pentone
CHEMBL452984
Q27134620

2D Structure

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2D Structure of Jaspamide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9822 98.22%
Caco-2 - 0.8427 84.27%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.3864 38.64%
OATP2B1 inhibitior + 0.5721 57.21%
OATP1B1 inhibitior - 0.3225 32.25%
OATP1B3 inhibitior + 0.9161 91.61%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9808 98.08%
P-glycoprotein inhibitior + 0.8079 80.79%
P-glycoprotein substrate + 0.6902 69.02%
CYP3A4 substrate + 0.7246 72.46%
CYP2C9 substrate - 0.8041 80.41%
CYP2D6 substrate - 0.8514 85.14%
CYP3A4 inhibition - 0.5136 51.36%
CYP2C9 inhibition - 0.6535 65.35%
CYP2C19 inhibition - 0.5939 59.39%
CYP2D6 inhibition - 0.8752 87.52%
CYP1A2 inhibition - 0.7138 71.38%
CYP2C8 inhibition + 0.7626 76.26%
CYP inhibitory promiscuity + 0.5996 59.96%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7810 78.10%
Carcinogenicity (trinary) Non-required 0.4189 41.89%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9365 93.65%
Skin irritation - 0.7759 77.59%
Skin corrosion - 0.9267 92.67%
Ames mutagenesis + 0.5364 53.64%
Human Ether-a-go-go-Related Gene inhibition - 0.3702 37.02%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5835 58.35%
skin sensitisation - 0.8540 85.40%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7010 70.10%
Acute Oral Toxicity (c) III 0.5584 55.84%
Estrogen receptor binding + 0.8170 81.70%
Androgen receptor binding + 0.7590 75.90%
Thyroid receptor binding + 0.6357 63.57%
Glucocorticoid receptor binding + 0.7864 78.64%
Aromatase binding + 0.6163 61.63%
PPAR gamma + 0.7684 76.84%
Honey bee toxicity - 0.7360 73.60%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9962 99.62%

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 98.63% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 98.47% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.16% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.70% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.21% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.30% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.93% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.88% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.86% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.26% 85.14%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.09% 88.56%
CHEMBL217 P14416 Dopamine D2 receptor 90.02% 95.62%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 89.93% 89.67%
CHEMBL206 P03372 Estrogen receptor alpha 88.45% 97.64%
CHEMBL2535 P11166 Glucose transporter 87.40% 98.75%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.11% 91.71%
CHEMBL255 P29275 Adenosine A2b receptor 87.02% 98.59%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.24% 94.45%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.26% 96.39%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.06% 93.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.14% 97.25%
CHEMBL3869 P50281 Matrix metalloproteinase 14 82.75% 93.10%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.08% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 81.63% 97.79%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.41% 94.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 80.14% 94.50%

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 10747466
LOTUS LTS0178349
wikiData Q27134620