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[Ser6] Nodulapeptin 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 f0be21a6-6c62-4251-a041-0039bf70bef9
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[[3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfinylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-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)CCS(=O)C)CCC2=CC=CC=C2)C)CCC3=CC=C(C=C3)O)CO
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)CCS(=O)C)CCC2=CC=CC=C2)C)CCC3=CC=C(C=C3)O)CO
InChI InChI=1S/C42H61N7O11S/c1-5-26(2)35(41(57)58)48-42(59)47-30-13-9-10-23-43-36(52)33(25-50)46-39(55)34(21-17-28-14-18-29(51)19-15-28)49(3)40(56)32(20-16-27-11-7-6-8-12-27)45-38(54)31(44-37(30)53)22-24-61(4)60/h6-8,11-12,14-15,18-19,26,30-35,50-51H,5,9-10,13,16-17,20-25H2,1-4H3,(H,43,52)(H,44,53)(H,45,54)(H,46,55)(H,57,58)(H2,47,48,59)
InChI Key HPWAFILCPDHQOK-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C42H61N7O11S
Molecular Weight 872.00 g/mol
Exact Mass 871.41497696 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 0.47
H-Bond Acceptor 10
H-Bond Donor 9
Rotatable Bonds 15

Synonyms

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DTXSID701335253

2D Structure

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2D Structure of [Ser6] Nodulapeptin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8485 84.85%
Caco-2 - 0.8728 87.28%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4323 43.23%
OATP2B1 inhibitior - 0.7091 70.91%
OATP1B1 inhibitior + 0.8176 81.76%
OATP1B3 inhibitior + 0.9250 92.50%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9404 94.04%
P-glycoprotein inhibitior + 0.7467 74.67%
P-glycoprotein substrate + 0.8542 85.42%
CYP3A4 substrate + 0.7083 70.83%
CYP2C9 substrate + 0.6043 60.43%
CYP2D6 substrate - 0.8493 84.93%
CYP3A4 inhibition + 0.5669 56.69%
CYP2C9 inhibition - 0.7587 75.87%
CYP2C19 inhibition - 0.8191 81.91%
CYP2D6 inhibition - 0.8533 85.33%
CYP1A2 inhibition - 0.8217 82.17%
CYP2C8 inhibition + 0.7355 73.55%
CYP inhibitory promiscuity - 0.9625 96.25%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6100 61.00%
Carcinogenicity (trinary) Non-required 0.6078 60.78%
Eye corrosion - 0.9825 98.25%
Eye irritation - 0.9095 90.95%
Skin irritation - 0.7701 77.01%
Skin corrosion - 0.9259 92.59%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3925 39.25%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5054 50.54%
skin sensitisation - 0.8495 84.95%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7545 75.45%
Acute Oral Toxicity (c) III 0.6037 60.37%
Estrogen receptor binding + 0.8256 82.56%
Androgen receptor binding + 0.7278 72.78%
Thyroid receptor binding + 0.5855 58.55%
Glucocorticoid receptor binding + 0.5884 58.84%
Aromatase binding + 0.5725 57.25%
PPAR gamma + 0.7514 75.14%
Honey bee toxicity - 0.7799 77.99%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9294 92.94%

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 99.89% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.86% 96.09%
CHEMBL268 P43235 Cathepsin K 97.57% 96.85%
CHEMBL4072 P07858 Cathepsin B 96.28% 93.67%
CHEMBL226 P30542 Adenosine A1 receptor 94.31% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.15% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.46% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.51% 90.08%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.15% 94.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.15% 93.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.60% 97.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.56% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.06% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.94% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.27% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.46% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.72% 95.89%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.60% 95.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.54% 95.50%
CHEMBL4208 P20618 Proteasome component C5 83.36% 90.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 82.45% 92.67%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.39% 99.18%
CHEMBL2514 O95665 Neurotensin receptor 2 81.30% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.65% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.58% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.55% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.50% 89.00%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 80.04% 90.71%

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 146684903
LOTUS LTS0273350
wikiData Q105109940