PlantaeDB Logo
Login Sign-up

Canucin 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

Top
Internal ID 2f9a7722-1823-44a4-b486-178738ac0353
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(3S,9S,16R,19R,22S,25S)-3-benzyl-19-methyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24-octaoxo-9-propan-2-yl-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosane-16-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C79H102N16O18/c1-8-46(6)67(77(110)91-57(37-52-40-80-43-83-52)72(105)87-55(34-49-24-15-10-16-25-49)71(104)92-60(79(112)113)39-65(99)100)94-74(107)56(35-50-26-17-11-18-27-50)89-70(103)54(33-48-22-13-9-14-23-48)88-73(106)58-38-62(96)81-41-64(98)93-66(45(4)5)76(109)82-42-63(97)85-59(36-51-28-19-12-20-29-51)78(111)95-31-21-30-61(95)75(108)90-53(32-44(2)3)69(102)84-47(7)68(101)86-58/h9-20,22-29,40,43-47,53-61,66-67H,8,21,30-39,41-42H2,1-7H3,(H,80,83)(H,81,96)(H,82,109)(H,84,102)(H,85,97)(H,86,101)(H,87,105)(H,88,106)(H,89,103)(H,90,108)(H,91,110)(H,92,104)(H,93,98)(H,94,107)(H,99,100)(H,112,113)/t46-,47+,53-,54-,55-,56-,57-,58+,59-,60-,61-,66-,67-/m0/s1
InChI Key HFUVEKUMCOZNEW-GWGLQJHZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C79H102N16O18
Molecular Weight 1563.70 g/mol
Exact Mass 1562.75580047 g/mol
Topological Polar Surface Area (TPSA) 502.00 Ų
XlogP 3.90
Atomic LogP (AlogP) -0.79
H-Bond Acceptor 17
H-Bond Donor 16
Rotatable Bonds 30

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Canucin B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7635 76.35%
Caco-2 - 0.8687 86.87%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5305 53.05%
OATP2B1 inhibitior - 0.8591 85.91%
OATP1B1 inhibitior + 0.8229 82.29%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 0.9009 90.09%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9733 97.33%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.8798 87.98%
CYP3A4 substrate + 0.7473 74.73%
CYP2C9 substrate - 0.5954 59.54%
CYP2D6 substrate - 0.8586 85.86%
CYP3A4 inhibition - 0.9175 91.75%
CYP2C9 inhibition - 0.7572 75.72%
CYP2C19 inhibition - 0.8149 81.49%
CYP2D6 inhibition - 0.9239 92.39%
CYP1A2 inhibition - 0.9117 91.17%
CYP2C8 inhibition + 0.7991 79.91%
CYP inhibitory promiscuity - 0.8512 85.12%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6520 65.20%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.7995 79.95%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis - 0.7454 74.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7122 71.22%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8951 89.51%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.4534 45.34%
Acute Oral Toxicity (c) III 0.5905 59.05%
Estrogen receptor binding + 0.5270 52.70%
Androgen receptor binding + 0.7053 70.53%
Thyroid receptor binding + 0.7627 76.27%
Glucocorticoid receptor binding + 0.8161 81.61%
Aromatase binding + 0.7840 78.40%
PPAR gamma + 0.7273 72.73%
Honey bee toxicity - 0.6858 68.58%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9032 90.32%

Targets

Top

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 99.99% 98.95%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 99.66% 97.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.81% 96.09%
CHEMBL4801 P29466 Caspase-1 98.42% 96.85%
CHEMBL333 P08253 Matrix metalloproteinase-2 98.27% 96.31%
CHEMBL3524 P56524 Histone deacetylase 4 97.52% 92.97%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.37% 85.14%
CHEMBL3837 P07711 Cathepsin L 97.13% 96.61%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.88% 90.08%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 95.98% 82.38%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 95.92% 88.42%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 95.69% 98.24%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 95.65% 98.33%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 94.73% 90.24%
CHEMBL3468 P55210 Caspase-7 94.34% 95.68%
CHEMBL3202 P48147 Prolyl endopeptidase 94.00% 90.65%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.67% 93.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 92.87% 88.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.49% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.23% 93.56%
CHEMBL4644 P41968 Melanocortin receptor 3 90.33% 99.52%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.94% 98.05%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.79% 90.71%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 88.49% 97.43%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.40% 91.81%
CHEMBL2514 O95665 Neurotensin receptor 2 87.79% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 87.57% 97.23%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.50% 95.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.30% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 86.25% 94.75%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.11% 90.93%
CHEMBL4447 Q9Y337 Kallikrein 5 86.01% 87.50%
CHEMBL1293287 P14735 Insulin-degrading enzyme 85.87% 88.10%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.46% 91.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.46% 96.90%
CHEMBL221 P23219 Cyclooxygenase-1 85.45% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.92% 86.33%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 84.68% 91.43%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.97% 93.03%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.86% 94.66%
CHEMBL4461 Q9NTG7 NAD-dependent deacetylase sirtuin 3 83.29% 94.36%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.22% 82.69%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.21% 99.17%
CHEMBL4208 P20618 Proteasome component C5 82.75% 90.00%
CHEMBL2535 P11166 Glucose transporter 82.71% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.55% 95.89%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.46% 99.18%
CHEMBL4071 P08311 Cathepsin G 81.95% 94.64%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 81.75% 92.67%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.57% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.57% 97.14%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 81.36% 96.11%
CHEMBL255 P29275 Adenosine A2b receptor 81.12% 98.59%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.71% 95.89%

Plants that contains it

Top
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

Top
PubChem 146683564
LOTUS LTS0031452
wikiData Q105027558