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Nostamide 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 ecb83670-4e33-4e37-9097-e85b94f06e9f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[[3-benzyl-6,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
SMILES (Canonical) CCC(C)C(C(=O)O)NC(=O)NC1CCCCNC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(NC1=O)C(C)C)CCC2=CC=CC=C2)C)C)CC3=CC=CC=C3
SMILES (Isomeric) CCC(C)C(C(=O)O)NC(=O)NC1CCCCNC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(NC1=O)C(C)C)CCC2=CC=CC=C2)C)C)CC3=CC=CC=C3
InChI InChI=1S/C41H59N7O8/c1-7-26(4)34(40(54)55)47-41(56)45-30-20-14-15-23-42-36(50)32(24-29-18-12-9-13-19-29)44-35(49)27(5)48(6)39(53)31(22-21-28-16-10-8-11-17-28)43-38(52)33(25(2)3)46-37(30)51/h8-13,16-19,25-27,30-34H,7,14-15,20-24H2,1-6H3,(H,42,50)(H,43,52)(H,44,49)(H,46,51)(H,54,55)(H2,45,47,56)
InChI Key KGFUYDMPOJTFDW-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H59N7O8
Molecular Weight 777.90 g/mol
Exact Mass 777.44251187 g/mol
Topological Polar Surface Area (TPSA) 215.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 2.29
H-Bond Acceptor 7
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

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DTXSID501335669

2D Structure

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2D Structure of Nostamide C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6509 65.09%
Caco-2 - 0.8645 86.45%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6056 60.56%
OATP2B1 inhibitior + 0.5660 56.60%
OATP1B1 inhibitior + 0.8460 84.60%
OATP1B3 inhibitior + 0.9281 92.81%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8989 89.89%
P-glycoprotein inhibitior + 0.7712 77.12%
P-glycoprotein substrate + 0.8451 84.51%
CYP3A4 substrate + 0.6843 68.43%
CYP2C9 substrate + 0.6092 60.92%
CYP2D6 substrate - 0.8681 86.81%
CYP3A4 inhibition + 0.5412 54.12%
CYP2C9 inhibition - 0.6356 63.56%
CYP2C19 inhibition - 0.7660 76.60%
CYP2D6 inhibition - 0.9175 91.75%
CYP1A2 inhibition - 0.9385 93.85%
CYP2C8 inhibition + 0.5743 57.43%
CYP inhibitory promiscuity - 0.9261 92.61%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.6604 66.04%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9227 92.27%
Skin irritation - 0.7845 78.45%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4225 42.25%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.6179 61.79%
skin sensitisation - 0.8898 88.98%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8625 86.25%
Acute Oral Toxicity (c) III 0.6702 67.02%
Estrogen receptor binding + 0.8169 81.69%
Androgen receptor binding + 0.6983 69.83%
Thyroid receptor binding + 0.5762 57.62%
Glucocorticoid receptor binding + 0.6373 63.73%
Aromatase binding + 0.5837 58.37%
PPAR gamma + 0.7625 76.25%
Honey bee toxicity - 0.8528 85.28%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9679 96.79%

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 99.87% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.91% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.01% 95.93%
CHEMBL4072 P07858 Cathepsin B 92.87% 93.67%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.72% 97.64%
CHEMBL268 P43235 Cathepsin K 91.52% 96.85%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.41% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.12% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.06% 93.56%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 87.55% 88.42%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.40% 97.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.31% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 86.00% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.93% 85.14%
CHEMBL4616 Q92847 Ghrelin receptor 84.95% 92.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.77% 90.71%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.44% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.35% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.07% 93.03%
CHEMBL1949 P62937 Cyclophilin A 83.83% 98.57%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.66% 94.45%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 83.61% 90.71%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.71% 98.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.78% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.68% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.60% 97.14%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 81.12% 98.24%

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 146683657
LOTUS LTS0136676
wikiData Q105140743