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Jubanine 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 bf2e2f91-250a-4e9e-9a5e-4fcb6edb1386
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name N-[1-[(13E)-10-benzyl-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) CN(C)C(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)N3CCC4C3C(=O)NC(C(=O)NC=CC5=C(C=CC(=C5)O4)OC)CC6=CC=CC=C6
SMILES (Isomeric) CN(C)C(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)N3CCC4C3C(=O)NC(C(=O)N/C=C/C5=C(C=CC(=C5)O4)OC)CC6=CC=CC=C6
InChI InChI=1S/C43H47N5O6/c1-47(2)36(27-31-17-11-6-12-18-31)41(50)46-35(26-30-15-9-5-10-16-30)43(52)48-24-22-38-39(48)42(51)45-34(25-29-13-7-4-8-14-29)40(49)44-23-21-32-28-33(54-38)19-20-37(32)53-3/h4-21,23,28,34-36,38-39H,22,24-27H2,1-3H3,(H,44,49)(H,45,51)(H,46,50)/b23-21+
InChI Key FJSKSYVNULWVAZ-XTQSDGFTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H47N5O6
Molecular Weight 729.90 g/mol
Exact Mass 729.35263424 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 3.77
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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N-Benzoyl-H acid
CHEBI:187729
4-Benzamido-5-hydroxy-2,7-Naphthalenedisulfonic acid
60375-08-8
N-[1-[(13E)-10-benzyl-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

2D Structure

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2D Structure of Jubanine B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9491 94.91%
Caco-2 - 0.8302 83.02%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6696 66.96%
OATP2B1 inhibitior + 0.7142 71.42%
OATP1B1 inhibitior + 0.8674 86.74%
OATP1B3 inhibitior + 0.9128 91.28%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9902 99.02%
P-glycoprotein inhibitior + 0.8922 89.22%
P-glycoprotein substrate + 0.8371 83.71%
CYP3A4 substrate + 0.7330 73.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6939 69.39%
CYP3A4 inhibition + 0.6811 68.11%
CYP2C9 inhibition - 0.8396 83.96%
CYP2C19 inhibition - 0.7415 74.15%
CYP2D6 inhibition - 0.8913 89.13%
CYP1A2 inhibition - 0.8534 85.34%
CYP2C8 inhibition + 0.5873 58.73%
CYP inhibitory promiscuity - 0.8091 80.91%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5878 58.78%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9395 93.95%
Skin irritation - 0.7921 79.21%
Skin corrosion - 0.9378 93.78%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8584 85.84%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.6552 65.52%
skin sensitisation - 0.8900 89.00%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6617 66.17%
Acute Oral Toxicity (c) III 0.6703 67.03%
Estrogen receptor binding + 0.7952 79.52%
Androgen receptor binding + 0.7008 70.08%
Thyroid receptor binding + 0.6287 62.87%
Glucocorticoid receptor binding + 0.7439 74.39%
Aromatase binding - 0.5102 51.02%
PPAR gamma + 0.8020 80.20%
Honey bee toxicity - 0.7948 79.48%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5351 53.51%
Fish aquatic toxicity + 0.9285 92.85%

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 99.48% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.04% 96.09%
CHEMBL3837 P07711 Cathepsin L 98.94% 96.61%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.85% 85.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.60% 97.64%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 96.11% 97.14%
CHEMBL1255126 O15151 Protein Mdm4 95.91% 90.20%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.82% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.42% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.23% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.40% 95.89%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 91.40% 98.33%
CHEMBL340 P08684 Cytochrome P450 3A4 89.48% 91.19%
CHEMBL204 P00734 Thrombin 88.94% 96.01%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.15% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.32% 94.45%
CHEMBL2327 P21452 Neurokinin 2 receptor 86.85% 98.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.11% 86.33%
CHEMBL4208 P20618 Proteasome component C5 85.78% 90.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.44% 91.11%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 84.62% 87.50%
CHEMBL2535 P11166 Glucose transporter 82.86% 98.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.66% 89.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.88% 93.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.06% 92.62%

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 nummularia

Cross-Links

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PubChem 101316795
NPASS NPC292953
LOTUS LTS0142996
wikiData Q104996300