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Cusperin 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 1617d024-687b-44e6-bd84-a7a2b7dc9d88
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-N-(2-amino-2-oxoethyl)-1-[(E,3R)-3-hydroxy-6-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-2,4-dimethylhex-5-enoyl]pyrrolidine-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H40N4O8/c1-13(8-9-27-23(34)21(32)25(36)11-14(2)15(3)17(5)37-25)20(31)16(4)24(35)29-10-6-7-18(29)22(33)28-12-19(26)30/h8-9,13,15-18,20-21,31-32,36H,2,6-7,10-12H2,1,3-5H3,(H2,26,30)(H,27,34)(H,28,33)/b9-8+/t13?,15-,16?,17-,18+,20-,21-,25-/m1/s1
InChI Key FRVCGSZIVNIXOO-GYXPDKRDSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C25H40N4O8
Molecular Weight 524.60 g/mol
Exact Mass 524.28461425 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -1.11
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

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DTXSID201333919

2D Structure

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2D Structure of Cusperin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8793 87.93%
Caco-2 - 0.8107 81.07%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4976 49.76%
OATP2B1 inhibitior - 0.7206 72.06%
OATP1B1 inhibitior + 0.8663 86.63%
OATP1B3 inhibitior + 0.9245 92.45%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.4817 48.17%
P-glycoprotein inhibitior + 0.5894 58.94%
P-glycoprotein substrate + 0.7031 70.31%
CYP3A4 substrate + 0.6770 67.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8596 85.96%
CYP3A4 inhibition - 0.9669 96.69%
CYP2C9 inhibition - 0.8667 86.67%
CYP2C19 inhibition - 0.8725 87.25%
CYP2D6 inhibition - 0.9294 92.94%
CYP1A2 inhibition - 0.8340 83.40%
CYP2C8 inhibition + 0.4828 48.28%
CYP inhibitory promiscuity - 0.9819 98.19%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4773 47.73%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9416 94.16%
Skin irritation - 0.7463 74.63%
Skin corrosion - 0.9134 91.34%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5741 57.41%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5657 56.57%
skin sensitisation - 0.8550 85.50%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6519 65.19%
Acute Oral Toxicity (c) III 0.5973 59.73%
Estrogen receptor binding + 0.6402 64.02%
Androgen receptor binding + 0.6386 63.86%
Thyroid receptor binding + 0.5392 53.92%
Glucocorticoid receptor binding + 0.6333 63.33%
Aromatase binding + 0.6262 62.62%
PPAR gamma + 0.5223 52.23%
Honey bee toxicity - 0.8024 80.24%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity - 0.4037 40.37%

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 96.88% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.63% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.48% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.23% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.68% 97.09%
CHEMBL2514 O95665 Neurotensin receptor 2 92.32% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.12% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 91.40% 98.33%
CHEMBL340 P08684 Cytochrome P450 3A4 91.00% 91.19%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 90.53% 98.24%
CHEMBL4073 P09237 Matrix metalloproteinase 7 90.43% 97.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.65% 95.71%
CHEMBL4208 P20618 Proteasome component C5 89.56% 90.00%
CHEMBL4246 P42680 Tyrosine-protein kinase TEC 88.19% 82.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.80% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.50% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.43% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.26% 93.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.41% 93.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.25% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.26% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.22% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.69% 85.14%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 84.24% 92.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.00% 95.89%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 83.67% 95.27%
CHEMBL5028 O14672 ADAM10 82.34% 97.50%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 82.03% 97.50%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.77% 94.66%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.77% 95.17%
CHEMBL321 P14780 Matrix metalloproteinase 9 80.92% 92.12%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.56% 97.64%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.40% 96.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.39% 99.18%

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.
There are no matching plants.

Cross-Links

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PubChem 146683663
LOTUS LTS0255246
wikiData Q104203029