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Nodulapeptin 883a

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 a5ab21a8-5ddb-436f-b149-2247e24ee00b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 3-methyl-2-[[7-methyl-3,12-bis(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic 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)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)CCSC)CCC2=CC=CC=C2)C)CCC3=CC=CC=C3)CCSC
InChI InChI=1S/C44H65N7O8S2/c1-6-29(2)37(43(57)58)50-44(59)49-32-19-13-14-26-45-38(52)33(24-27-60-4)47-41(55)36(23-21-31-17-11-8-12-18-31)51(3)42(56)35(22-20-30-15-9-7-10-16-30)48-40(54)34(25-28-61-5)46-39(32)53/h7-12,15-18,29,32-37H,6,13-14,19-28H2,1-5H3,(H,45,52)(H,46,53)(H,47,55)(H,48,54)(H,57,58)(H2,49,50,59)
InChI Key XVMDQBMZIUJUKI-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C44H65N7O8S2
Molecular Weight 884.20 g/mol
Exact Mass 883.43360440 g/mol
Topological Polar Surface Area (TPSA) 266.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 3.51
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 17

Synonyms

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DTXSID301319532

2D Structure

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2D Structure of Nodulapeptin 883a

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6492 64.92%
Caco-2 - 0.8699 86.99%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.4670 46.70%
OATP2B1 inhibitior - 0.5729 57.29%
OATP1B1 inhibitior + 0.8309 83.09%
OATP1B3 inhibitior + 0.9291 92.91%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9450 94.50%
P-glycoprotein inhibitior + 0.7621 76.21%
P-glycoprotein substrate + 0.8118 81.18%
CYP3A4 substrate + 0.6806 68.06%
CYP2C9 substrate + 0.6063 60.63%
CYP2D6 substrate - 0.8687 86.87%
CYP3A4 inhibition - 0.5574 55.74%
CYP2C9 inhibition - 0.7163 71.63%
CYP2C19 inhibition - 0.8669 86.69%
CYP2D6 inhibition - 0.9026 90.26%
CYP1A2 inhibition - 0.9320 93.20%
CYP2C8 inhibition + 0.6052 60.52%
CYP inhibitory promiscuity - 0.9591 95.91%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6457 64.57%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9130 91.30%
Skin irritation - 0.7753 77.53%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4468 44.68%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5929 59.29%
skin sensitisation - 0.8903 89.03%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8156 81.56%
Acute Oral Toxicity (c) III 0.6608 66.08%
Estrogen receptor binding + 0.8276 82.76%
Androgen receptor binding + 0.6795 67.95%
Thyroid receptor binding + 0.5889 58.89%
Glucocorticoid receptor binding + 0.6197 61.97%
Aromatase binding + 0.6204 62.04%
PPAR gamma + 0.7743 77.43%
Honey bee toxicity - 0.8304 83.04%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9703 97.03%

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 98.95% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.48% 95.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.18% 93.56%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 90.64% 88.42%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.41% 93.03%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.08% 97.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.61% 93.00%
CHEMBL4072 P07858 Cathepsin B 89.55% 93.67%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 89.14% 98.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.70% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.27% 90.71%
CHEMBL221 P23219 Cyclooxygenase-1 87.54% 90.17%
CHEMBL268 P43235 Cathepsin K 87.37% 96.85%
CHEMBL3202 P48147 Prolyl endopeptidase 86.82% 90.65%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.50% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.18% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.96% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 85.88% 98.59%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.62% 97.25%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 85.43% 98.24%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.34% 95.00%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 85.09% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.71% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.42% 94.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.72% 97.14%
CHEMBL4208 P20618 Proteasome component C5 81.62% 90.00%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 81.08% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.37% 99.23%

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 146684895
LOTUS LTS0030159
wikiData Q104203253