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Nodulapeptin 839

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 1a150edb-422d-4050-b0af-deabe70921d9
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[[3-(hydroxymethyl)-7-methyl-12-(2-methylsulfanylethyl)-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)CCSC)CCC2=CC=CC=C2)C)CCC3=CC=CC=C3)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)CCSC)CCC2=CC=CC=C2)C)CCC3=CC=CC=C3)CO
InChI InChI=1S/C42H61N7O9S/c1-5-27(2)35(41(56)57)48-42(58)47-30-18-12-13-24-43-36(51)33(26-50)46-39(54)34(22-20-29-16-10-7-11-17-29)49(3)40(55)32(21-19-28-14-8-6-9-15-28)45-38(53)31(23-25-59-4)44-37(30)52/h6-11,14-17,27,30-35,50H,5,12-13,18-26H2,1-4H3,(H,43,51)(H,44,52)(H,45,53)(H,46,54)(H,56,57)(H2,47,48,58)
InChI Key SUNCFXQAEXZGHO-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H61N7O9S
Molecular Weight 840.00 g/mol
Exact Mass 839.42514772 g/mol
Topological Polar Surface Area (TPSA) 261.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 1.75
H-Bond Acceptor 9
H-Bond Donor 8
Rotatable Bonds 15

Synonyms

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DTXSID301334453

2D Structure

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2D Structure of Nodulapeptin 839

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6298 62.98%
Caco-2 - 0.8753 87.53%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.4599 45.99%
OATP2B1 inhibitior + 0.5591 55.91%
OATP1B1 inhibitior + 0.8247 82.47%
OATP1B3 inhibitior + 0.9227 92.27%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9176 91.76%
P-glycoprotein inhibitior + 0.7552 75.52%
P-glycoprotein substrate + 0.8220 82.20%
CYP3A4 substrate + 0.6872 68.72%
CYP2C9 substrate + 0.6048 60.48%
CYP2D6 substrate - 0.8628 86.28%
CYP3A4 inhibition - 0.5109 51.09%
CYP2C9 inhibition - 0.7585 75.85%
CYP2C19 inhibition - 0.8786 87.86%
CYP2D6 inhibition - 0.8924 89.24%
CYP1A2 inhibition - 0.8929 89.29%
CYP2C8 inhibition + 0.6286 62.86%
CYP inhibitory promiscuity - 0.9562 95.62%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6433 64.33%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9148 91.48%
Skin irritation - 0.7677 76.77%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4582 45.82%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5929 59.29%
skin sensitisation - 0.8730 87.30%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7167 71.67%
Acute Oral Toxicity (c) III 0.6512 65.12%
Estrogen receptor binding + 0.8283 82.83%
Androgen receptor binding + 0.6637 66.37%
Thyroid receptor binding + 0.5885 58.85%
Glucocorticoid receptor binding + 0.6089 60.89%
Aromatase binding + 0.5863 58.63%
PPAR gamma + 0.7689 76.89%
Honey bee toxicity - 0.8140 81.40%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9520 95.20%

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 99.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.79% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.21% 95.93%
CHEMBL4072 P07858 Cathepsin B 95.76% 93.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.18% 93.56%
CHEMBL268 P43235 Cathepsin K 90.62% 96.85%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 90.48% 88.42%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.08% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.55% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.80% 93.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.63% 93.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.44% 94.45%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 88.43% 98.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.04% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.88% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.92% 90.08%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.79% 95.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.85% 94.62%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 85.70% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.34% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.18% 97.14%
CHEMBL3202 P48147 Prolyl endopeptidase 83.51% 90.65%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 83.48% 97.43%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.29% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 82.29% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.77% 91.11%
CHEMBL333 P08253 Matrix metalloproteinase-2 80.13% 96.31%

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 146683779
LOTUS LTS0109096
wikiData Q104246151