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Jizanpeptin 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 a47a4df3-80e5-48bd-abcb-2b195f61daf0
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name [(2R)-3-[[(2S,3S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-8-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H77BrN8O16S/c1-11-25(4)37(53-43(61)35(71-10)24-72-74(67,68)69)44(62)55-39-28(7)73-48(66)38(26(5)12-2)54-42(60)33(23-29-17-19-34(70-9)30(49)22-29)56(8)47(65)40(27(6)13-3)57-36(58)20-18-32(46(57)64)52-41(59)31(51-45(39)63)16-14-15-21-50/h17,19,22,25-28,31-33,35-40,58H,11-16,18,20-21,23-24,50H2,1-10H3,(H,51,63)(H,52,59)(H,53,61)(H,54,60)(H,55,62)(H,67,68,69)/t25-,26-,27+,28+,31-,32-,33-,35+,36+,37-,38-,39-,40-/m0/s1
InChI Key PKBSRAAKQRNSBG-WXUCUDSSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H77BrN8O16S
Molecular Weight 1134.10 g/mol
Exact Mass 1132.43616 g/mol
Topological Polar Surface Area (TPSA) 349.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 0.61
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 21

Synonyms

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BDBM50340631

2D Structure

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2D Structure of Jizanpeptin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6992 69.92%
Caco-2 - 0.8611 86.11%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Lysosomes 0.4919 49.19%
OATP2B1 inhibitior - 0.8598 85.98%
OATP1B1 inhibitior + 0.8239 82.39%
OATP1B3 inhibitior + 0.9305 93.05%
MATE1 inhibitior - 0.6000 60.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9249 92.49%
P-glycoprotein inhibitior + 0.7478 74.78%
P-glycoprotein substrate + 0.8810 88.10%
CYP3A4 substrate + 0.7416 74.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8145 81.45%
CYP3A4 inhibition - 0.7556 75.56%
CYP2C9 inhibition - 0.7061 70.61%
CYP2C19 inhibition - 0.6798 67.98%
CYP2D6 inhibition - 0.8249 82.49%
CYP1A2 inhibition - 0.7479 74.79%
CYP2C8 inhibition + 0.8041 80.41%
CYP inhibitory promiscuity - 0.8562 85.62%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5235 52.35%
Carcinogenicity (trinary) Non-required 0.5623 56.23%
Eye corrosion - 0.9774 97.74%
Eye irritation - 0.9005 90.05%
Skin irritation - 0.7608 76.08%
Skin corrosion - 0.9125 91.25%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6949 69.49%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.5305 53.05%
skin sensitisation - 0.8307 83.07%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8199 81.99%
Acute Oral Toxicity (c) III 0.5812 58.12%
Estrogen receptor binding + 0.8206 82.06%
Androgen receptor binding + 0.7332 73.32%
Thyroid receptor binding + 0.5792 57.92%
Glucocorticoid receptor binding + 0.6365 63.65%
Aromatase binding + 0.6449 64.49%
PPAR gamma + 0.8135 81.35%
Honey bee toxicity - 0.6580 65.80%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9439 94.39%

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 99.58% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 99.48% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.38% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.63% 95.56%
CHEMBL3837 P07711 Cathepsin L 97.05% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.77% 94.45%
CHEMBL255 P29275 Adenosine A2b receptor 95.24% 98.59%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.54% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.08% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.68% 93.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.63% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.54% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.25% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.91% 99.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.89% 92.88%
CHEMBL226 P30542 Adenosine A1 receptor 91.40% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.40% 97.25%
CHEMBL4588 P22894 Matrix metalloproteinase 8 91.14% 94.66%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.74% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.42% 96.90%
CHEMBL2413 P32246 C-C chemokine receptor type 1 90.33% 89.50%
CHEMBL4581 P52732 Kinesin-like protein 1 90.12% 93.18%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.61% 82.38%
CHEMBL325 Q13547 Histone deacetylase 1 89.43% 95.92%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.49% 91.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.73% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.77% 86.33%
CHEMBL333 P08253 Matrix metalloproteinase-2 86.64% 96.31%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.62% 95.50%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 86.25% 97.31%
CHEMBL340 P08684 Cytochrome P450 3A4 85.68% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.48% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.46% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.29% 93.56%
CHEMBL1949 P62937 Cyclophilin A 83.47% 98.57%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.47% 90.24%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.47% 98.05%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.37% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.77% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.55% 100.00%
CHEMBL2443 P49862 Kallikrein 7 81.50% 94.00%
CHEMBL1801 P00747 Plasminogen 81.16% 92.44%
CHEMBL4072 P07858 Cathepsin B 80.82% 93.67%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.71% 92.94%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.63% 97.23%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139590028
LOTUS LTS0042632
wikiData Q104887353