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Nodulapeptin 867

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 f3279a17-55eb-4b03-b922-1a57d3fd3060
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3-(2-methylsulfanylethyl)-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)CCC3=CC=C(C=C3)O)CCSC
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)CCC3=CC=C(C=C3)O)CCSC
InChI InChI=1S/C44H65N7O9S/c1-7-28(4)37(43(58)59)50-44(60)48-32-15-11-12-25-45-38(53)33(24-26-61-6)46-40(55)35(23-19-30-16-20-31(52)21-17-30)51(5)42(57)34(22-18-29-13-9-8-10-14-29)47-41(56)36(27(2)3)49-39(32)54/h8-10,13-14,16-17,20-21,27-28,32-37,52H,7,11-12,15,18-19,22-26H2,1-6H3,(H,45,53)(H,46,55)(H,47,56)(H,49,54)(H,58,59)(H2,48,50,60)
InChI Key WCRCHLPWAKAILY-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C44H65N7O9S
Molecular Weight 868.10 g/mol
Exact Mass 867.45644785 g/mol
Topological Polar Surface Area (TPSA) 261.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 3.12
H-Bond Acceptor 9
H-Bond Donor 8
Rotatable Bonds 15

Synonyms

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DTXSID101179184

2D Structure

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2D Structure of Nodulapeptin 867

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7947 79.47%
Caco-2 - 0.8698 86.98%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.4923 49.23%
OATP2B1 inhibitior - 0.5747 57.47%
OATP1B1 inhibitior + 0.8097 80.97%
OATP1B3 inhibitior + 0.9268 92.68%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9410 94.10%
P-glycoprotein inhibitior + 0.7561 75.61%
P-glycoprotein substrate + 0.8521 85.21%
CYP3A4 substrate + 0.7065 70.65%
CYP2C9 substrate + 0.6054 60.54%
CYP2D6 substrate - 0.8568 85.68%
CYP3A4 inhibition + 0.6371 63.71%
CYP2C9 inhibition - 0.7245 72.45%
CYP2C19 inhibition - 0.7968 79.68%
CYP2D6 inhibition - 0.8835 88.35%
CYP1A2 inhibition - 0.9279 92.79%
CYP2C8 inhibition + 0.7637 76.37%
CYP inhibitory promiscuity - 0.9134 91.34%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.6424 64.24%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9113 91.13%
Skin irritation - 0.7817 78.17%
Skin corrosion - 0.9342 93.42%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3736 37.36%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5730 57.30%
skin sensitisation - 0.8818 88.18%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8176 81.76%
Acute Oral Toxicity (c) III 0.6718 67.18%
Estrogen receptor binding + 0.8225 82.25%
Androgen receptor binding + 0.7298 72.98%
Thyroid receptor binding + 0.5840 58.40%
Glucocorticoid receptor binding + 0.6060 60.60%
Aromatase binding + 0.6256 62.56%
PPAR gamma + 0.7828 78.28%
Honey bee toxicity - 0.7687 76.87%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9762 97.62%

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 99.92% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.96% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.50% 95.93%
CHEMBL268 P43235 Cathepsin K 95.91% 96.85%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.80% 90.08%
CHEMBL4072 P07858 Cathepsin B 92.75% 93.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.60% 93.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.83% 85.14%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.44% 94.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.65% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.77% 93.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.34% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.93% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.89% 91.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.81% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.78% 95.56%
CHEMBL3202 P48147 Prolyl endopeptidase 86.96% 90.65%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 86.57% 92.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.63% 97.14%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.47% 95.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.62% 95.50%
CHEMBL255 P29275 Adenosine A2b receptor 82.83% 98.59%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.21% 94.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.88% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.86% 99.17%
CHEMBL1949 P62937 Cyclophilin A 81.33% 98.57%
CHEMBL2535 P11166 Glucose transporter 80.52% 98.75%
CHEMBL2514 O95665 Neurotensin receptor 2 80.04% 100.00%

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 146684827
LOTUS LTS0180852
wikiData Q104203252