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Jubanine A

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 b9a87c82-53ce-4525-bfc1-4fc4fc163aeb
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name N-[1-[(13E)-10-butan-2-yl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-phenylpropanamide
SMILES (Canonical) CCC(C)C1C(=O)NC=CC2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N(C)C)OC
SMILES (Isomeric) CCC(C)C1C(=O)N/C=C/C2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N(C)C)OC
InChI InChI=1S/C40H49N5O6/c1-6-26(2)35-38(47)41-21-19-29-25-30(17-18-33(29)50-5)51-34-20-22-45(36(34)39(48)43-35)40(49)31(23-27-13-9-7-10-14-27)42-37(46)32(44(3)4)24-28-15-11-8-12-16-28/h7-19,21,25-26,31-32,34-36H,6,20,22-24H2,1-5H3,(H,41,47)(H,42,46)(H,43,48)/b21-19+
InChI Key YDFMRHVTUVJMHS-XUTLUUPISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H49N5O6
Molecular Weight 695.80 g/mol
Exact Mass 695.36828430 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 3.58
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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60375-07-7

2D Structure

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2D Structure of Jubanine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9734 97.34%
Caco-2 - 0.8107 81.07%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5720 57.20%
OATP2B1 inhibitior + 0.7155 71.55%
OATP1B1 inhibitior + 0.8526 85.26%
OATP1B3 inhibitior + 0.9074 90.74%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9903 99.03%
P-glycoprotein inhibitior + 0.8829 88.29%
P-glycoprotein substrate + 0.8425 84.25%
CYP3A4 substrate + 0.7226 72.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7357 73.57%
CYP3A4 inhibition + 0.7541 75.41%
CYP2C9 inhibition - 0.8363 83.63%
CYP2C19 inhibition - 0.7938 79.38%
CYP2D6 inhibition - 0.8635 86.35%
CYP1A2 inhibition - 0.8891 88.91%
CYP2C8 inhibition + 0.5928 59.28%
CYP inhibitory promiscuity - 0.8522 85.22%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5860 58.60%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9382 93.82%
Skin irritation - 0.7885 78.85%
Skin corrosion - 0.9319 93.19%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7945 79.45%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.6927 69.27%
skin sensitisation - 0.8888 88.88%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6591 65.91%
Acute Oral Toxicity (c) III 0.6638 66.38%
Estrogen receptor binding + 0.7830 78.30%
Androgen receptor binding + 0.6980 69.80%
Thyroid receptor binding + 0.6262 62.62%
Glucocorticoid receptor binding + 0.7749 77.49%
Aromatase binding - 0.4838 48.38%
PPAR gamma + 0.7946 79.46%
Honey bee toxicity - 0.7623 76.23%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5551 55.51%
Fish aquatic toxicity + 0.9707 97.07%

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 99.64% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.58% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.08% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 96.41% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.37% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.55% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.16% 99.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.08% 97.64%
CHEMBL1255126 O15151 Protein Mdm4 93.80% 90.20%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.45% 93.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 91.56% 98.33%
CHEMBL4208 P20618 Proteasome component C5 90.81% 90.00%
CHEMBL221 P23219 Cyclooxygenase-1 90.31% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.91% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.35% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.34% 86.33%
CHEMBL220 P22303 Acetylcholinesterase 86.83% 94.45%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.99% 89.50%
CHEMBL2535 P11166 Glucose transporter 85.97% 98.75%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.18% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.41% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 83.21% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.14% 90.71%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.68% 94.66%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.42% 94.45%
CHEMBL4072 P07858 Cathepsin B 82.24% 93.67%
CHEMBL209 P07477 Trypsin I 82.03% 90.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.37% 91.11%
CHEMBL5028 O14672 ADAM10 80.68% 97.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.55% 93.03%

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.
Ziziphus jujuba
Ziziphus spina-christi

Cross-Links

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PubChem 101316794
NPASS NPC75362
LOTUS LTS0114678
wikiData Q104398725