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Jubanine C

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 f2c0ffea-2310-44cc-adbc-d5e4a087fdc5
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name N-[(10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboxamide
SMILES (Canonical) CCC(C)C(C(=O)N1CCCC1C(=O)NC2C(OC3=CC=C(C=C3)C=CNC(=O)C(NC2=O)CC4=CC=CC=C4)C5=CC=CC=C5)N(C)C
SMILES (Isomeric) CCC(C)C(C(=O)N1CCCC1C(=O)NC2C(OC3=CC=C(C=C3)/C=C\NC(=O)C(NC2=O)CC4=CC=CC=C4)C5=CC=CC=C5)N(C)C
InChI InChI=1S/C39H47N5O5/c1-5-26(2)34(43(3)4)39(48)44-24-12-17-32(44)37(46)42-33-35(29-15-10-7-11-16-29)49-30-20-18-27(19-21-30)22-23-40-36(45)31(41-38(33)47)25-28-13-8-6-9-14-28/h6-11,13-16,18-23,26,31-35H,5,12,17,24-25H2,1-4H3,(H,40,45)(H,41,47)(H,42,46)/b23-22-
InChI Key JMILOTKBOBTKBB-FCQUAONHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C39H47N5O5
Molecular Weight 665.80 g/mol
Exact Mass 665.35771962 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 4.09
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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CHEBI:185337
N-[(10Z)-7-Benzyl-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-1-[2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboximidic acid
N-[(10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboxamide

2D Structure

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2D Structure of Jubanine C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9234 92.34%
Caco-2 - 0.8276 82.76%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6187 61.87%
OATP2B1 inhibitior + 0.5742 57.42%
OATP1B1 inhibitior + 0.8250 82.50%
OATP1B3 inhibitior + 0.9188 91.88%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9472 94.72%
P-glycoprotein inhibitior + 0.8338 83.38%
P-glycoprotein substrate + 0.7919 79.19%
CYP3A4 substrate + 0.6895 68.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7497 74.97%
CYP3A4 inhibition + 0.7463 74.63%
CYP2C9 inhibition - 0.8297 82.97%
CYP2C19 inhibition - 0.8688 86.88%
CYP2D6 inhibition - 0.7980 79.80%
CYP1A2 inhibition - 0.8710 87.10%
CYP2C8 inhibition + 0.4744 47.44%
CYP inhibitory promiscuity - 0.8087 80.87%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5790 57.90%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9414 94.14%
Skin irritation - 0.7838 78.38%
Skin corrosion - 0.9237 92.37%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7408 74.08%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5907 59.07%
skin sensitisation - 0.8796 87.96%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6857 68.57%
Acute Oral Toxicity (c) III 0.6636 66.36%
Estrogen receptor binding + 0.8166 81.66%
Androgen receptor binding + 0.6996 69.96%
Thyroid receptor binding + 0.5616 56.16%
Glucocorticoid receptor binding + 0.7226 72.26%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7975 79.75%
Honey bee toxicity - 0.8675 86.75%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9826 98.26%

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 99.52% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 97.78% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.58% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 97.34% 97.64%
CHEMBL204 P00734 Thrombin 93.37% 96.01%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.82% 98.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.80% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.46% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.48% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 89.03% 91.19%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.72% 90.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.56% 85.14%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 87.74% 98.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.54% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.51% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.25% 96.47%
CHEMBL2514 O95665 Neurotensin receptor 2 85.69% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.64% 93.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.50% 100.00%
CHEMBL2327 P21452 Neurokinin 2 receptor 84.02% 98.89%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 83.96% 97.50%
CHEMBL3837 P07711 Cathepsin L 83.82% 96.61%
CHEMBL4208 P20618 Proteasome component C5 83.77% 90.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.58% 82.69%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.37% 88.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.25% 93.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.90% 97.50%

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.
Ziziphus jujuba

Cross-Links

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PubChem 131752168
LOTUS LTS0224755
wikiData Q105131446