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[MeHph5] 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 2d170237-7748-4d0c-a595-c83175ecf509
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[[3-(acetyloxymethyl)-7-methyl-12-(2-methylsulfinylethyl)-2,5,8,11,14-pentaoxo-6,9-bis(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=CC=C3)COC(=O)C
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=CC=C3)COC(=O)C
InChI InChI=1S/C44H63N7O11S/c1-6-28(2)37(43(58)59)50-44(60)49-32-19-13-14-25-45-38(53)35(27-62-29(3)52)48-41(56)36(23-21-31-17-11-8-12-18-31)51(4)42(57)34(22-20-30-15-9-7-10-16-30)47-40(55)33(46-39(32)54)24-26-63(5)61/h7-12,15-18,28,32-37H,6,13-14,19-27H2,1-5H3,(H,45,53)(H,46,54)(H,47,55)(H,48,56)(H,58,59)(H2,49,50,60)
InChI Key OJSBBUXEMSSZOX-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C44H63N7O11S
Molecular Weight 898.10 g/mol
Exact Mass 897.43062702 g/mol
Topological Polar Surface Area (TPSA) 278.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 1.33
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 16

Synonyms

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DTXSID601047324

2D Structure

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2D Structure of [MeHph5] 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 + 0.8560 85.60%
Caco-2 - 0.8693 86.93%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.4459 44.59%
OATP2B1 inhibitior - 0.7054 70.54%
OATP1B1 inhibitior + 0.8292 82.92%
OATP1B3 inhibitior + 0.9277 92.77%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9672 96.72%
P-glycoprotein inhibitior + 0.7641 76.41%
P-glycoprotein substrate + 0.8198 81.98%
CYP3A4 substrate + 0.7142 71.42%
CYP2C9 substrate + 0.6054 60.54%
CYP2D6 substrate - 0.8691 86.91%
CYP3A4 inhibition - 0.5254 52.54%
CYP2C9 inhibition - 0.7166 71.66%
CYP2C19 inhibition - 0.8413 84.13%
CYP2D6 inhibition - 0.8646 86.46%
CYP1A2 inhibition - 0.8189 81.89%
CYP2C8 inhibition + 0.6877 68.77%
CYP inhibitory promiscuity - 0.9706 97.06%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6000 60.00%
Carcinogenicity (trinary) Non-required 0.6128 61.28%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.9115 91.15%
Skin irritation - 0.7705 77.05%
Skin corrosion - 0.9297 92.97%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4188 41.88%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5054 50.54%
skin sensitisation - 0.8543 85.43%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8213 82.13%
Acute Oral Toxicity (c) III 0.6033 60.33%
Estrogen receptor binding + 0.8285 82.85%
Androgen receptor binding + 0.6992 69.92%
Thyroid receptor binding + 0.5989 59.89%
Glucocorticoid receptor binding + 0.6055 60.55%
Aromatase binding + 0.5881 58.81%
PPAR gamma + 0.7710 77.10%
Honey bee toxicity - 0.7843 78.43%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9549 95.49%

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 99.81% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.44% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.22% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.15% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 93.21% 95.93%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.07% 94.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.84% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.08% 97.64%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.01% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.18% 85.14%
CHEMBL3202 P48147 Prolyl endopeptidase 89.44% 90.65%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.75% 93.56%
CHEMBL268 P43235 Cathepsin K 87.59% 96.85%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.93% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.05% 97.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.56% 98.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.61% 93.03%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.96% 95.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.46% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.10% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.07% 86.33%
CHEMBL255 P29275 Adenosine A2b receptor 82.28% 98.59%
CHEMBL4208 P20618 Proteasome component C5 81.47% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.81% 95.50%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 80.73% 95.71%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.19% 89.50%
CHEMBL5028 O14672 ADAM10 80.02% 97.50%

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 146684824
LOTUS LTS0136595
wikiData Q105193241