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Nostophycin 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 47bb7f2e-c013-4101-a637-79d3480708bd
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 3-[(3R,6R,9R,18S,25R)-6-benzyl-3-[(2S)-butan-2-yl]-21-hydroxy-2,5,8,14,17,20,24-heptaoxo-22-(5-phenylpentyl)-1,4,7,13,16,19,23-heptazatricyclo[23.3.0.09,13]octacosan-18-yl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H64N8O9/c1-3-29(2)39-46(63)54-26-14-22-36(54)44(61)49-32(20-12-6-9-17-30-15-7-4-8-16-30)40(57)45(62)50-33(23-24-37(47)55)41(58)48-28-38(56)53-25-13-21-35(53)43(60)51-34(42(59)52-39)27-31-18-10-5-11-19-31/h4-5,7-8,10-11,15-16,18-19,29,32-36,39-40,57H,3,6,9,12-14,17,20-28H2,1-2H3,(H2,47,55)(H,48,58)(H,49,61)(H,50,62)(H,51,60)(H,52,59)/t29-,32?,33-,34+,35+,36+,39+,40?/m0/s1
InChI Key JBCVJFHMINXNLJ-HPUWJYQJSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C46H64N8O9
Molecular Weight 873.00 g/mol
Exact Mass 872.47962565 g/mol
Topological Polar Surface Area (TPSA) 249.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 0.76
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 13

Synonyms

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DTXSID501335540

2D Structure

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2D Structure of Nostophycin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7376 73.76%
Caco-2 - 0.8760 87.60%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4641 46.41%
OATP2B1 inhibitior + 0.5568 55.68%
OATP1B1 inhibitior + 0.8490 84.90%
OATP1B3 inhibitior + 0.9409 94.09%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9083 90.83%
P-glycoprotein inhibitior + 0.7543 75.43%
P-glycoprotein substrate + 0.8710 87.10%
CYP3A4 substrate + 0.7096 70.96%
CYP2C9 substrate - 0.7891 78.91%
CYP2D6 substrate - 0.7806 78.06%
CYP3A4 inhibition - 0.8746 87.46%
CYP2C9 inhibition - 0.8765 87.65%
CYP2C19 inhibition - 0.8417 84.17%
CYP2D6 inhibition - 0.8992 89.92%
CYP1A2 inhibition - 0.9597 95.97%
CYP2C8 inhibition + 0.6239 62.39%
CYP inhibitory promiscuity - 0.9581 95.81%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6494 64.94%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9130 91.30%
Skin irritation - 0.7852 78.52%
Skin corrosion - 0.9342 93.42%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6420 64.20%
Micronuclear + 0.8900 89.00%
Hepatotoxicity + 0.5444 54.44%
skin sensitisation - 0.8994 89.94%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7553 75.53%
Acute Oral Toxicity (c) III 0.5981 59.81%
Estrogen receptor binding + 0.8097 80.97%
Androgen receptor binding + 0.7206 72.06%
Thyroid receptor binding + 0.5704 57.04%
Glucocorticoid receptor binding + 0.5823 58.23%
Aromatase binding + 0.5745 57.45%
PPAR gamma + 0.7647 76.47%
Honey bee toxicity - 0.7828 78.28%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.6927 69.27%

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 99.83% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.68% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.97% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.94% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.70% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.41% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 92.94% 97.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.71% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.55% 93.00%
CHEMBL4071 P08311 Cathepsin G 91.15% 94.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.99% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.41% 82.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.23% 90.71%
CHEMBL220 P22303 Acetylcholinesterase 89.93% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.57% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.07% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.50% 100.00%
CHEMBL333 P08253 Matrix metalloproteinase-2 87.34% 96.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.24% 90.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.21% 86.33%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.09% 99.18%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.25% 96.47%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.50% 93.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.99% 97.25%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.26% 98.33%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.19% 94.66%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.59% 95.00%
CHEMBL3202 P48147 Prolyl endopeptidase 81.57% 90.65%
CHEMBL2443 P49862 Kallikrein 7 80.95% 94.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.92% 82.69%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 146683736
LOTUS LTS0026049
wikiData Q105124238