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Nodulapeptin 885

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 8446101c-004d-4220-b559-a32c7cedaa7b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[[7-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
SMILES (Canonical) CC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CC2=CC=CC=C2)C(=O)O)CCSC)CCC3=CC=CC=C3)C)CCC4=CC=CC=C4
SMILES (Isomeric) CC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CC2=CC=CC=C2)C(=O)O)CCSC)CCC3=CC=CC=C3)C)CCC4=CC=CC=C4
InChI InChI=1S/C47H63N7O8S/c1-31(2)40-44(58)50-37(25-23-32-16-8-5-9-17-32)45(59)54(3)39(26-24-33-18-10-6-11-19-33)43(57)49-36(27-29-63-4)41(55)48-28-15-14-22-35(42(56)53-40)51-47(62)52-38(46(60)61)30-34-20-12-7-13-21-34/h5-13,16-21,31,35-40H,14-15,22-30H2,1-4H3,(H,48,55)(H,49,57)(H,50,58)(H,53,56)(H,60,61)(H2,51,52,62)
InChI Key VACYSUXYVYRUHZ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C47H63N7O8S
Molecular Weight 886.10 g/mol
Exact Mass 885.44588317 g/mol
Topological Polar Surface Area (TPSA) 240.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 3.61
H-Bond Acceptor 8
H-Bond Donor 7
Rotatable Bonds 15

Synonyms

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DTXSID301047349

2D Structure

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2D Structure of Nodulapeptin 885

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5872 58.72%
Caco-2 - 0.8760 87.60%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.4587 45.87%
OATP2B1 inhibitior - 0.5714 57.14%
OATP1B1 inhibitior + 0.8165 81.65%
OATP1B3 inhibitior + 0.9301 93.01%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9432 94.32%
P-glycoprotein inhibitior + 0.7631 76.31%
P-glycoprotein substrate + 0.8250 82.50%
CYP3A4 substrate + 0.7023 70.23%
CYP2C9 substrate + 0.6063 60.63%
CYP2D6 substrate - 0.8687 86.87%
CYP3A4 inhibition - 0.5906 59.06%
CYP2C9 inhibition - 0.7157 71.57%
CYP2C19 inhibition - 0.8425 84.25%
CYP2D6 inhibition - 0.9151 91.51%
CYP1A2 inhibition - 0.9363 93.63%
CYP2C8 inhibition + 0.6328 63.28%
CYP inhibitory promiscuity - 0.9646 96.46%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6509 65.09%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9148 91.48%
Skin irritation - 0.7733 77.33%
Skin corrosion - 0.9393 93.93%
Ames mutagenesis - 0.7454 74.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6450 64.50%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5554 55.54%
skin sensitisation - 0.8841 88.41%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7662 76.62%
Acute Oral Toxicity (c) III 0.6686 66.86%
Estrogen receptor binding + 0.8149 81.49%
Androgen receptor binding + 0.6771 67.71%
Thyroid receptor binding + 0.6066 60.66%
Glucocorticoid receptor binding + 0.6477 64.77%
Aromatase binding + 0.5569 55.69%
PPAR gamma + 0.7894 78.94%
Honey bee toxicity - 0.7986 79.86%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9711 97.11%

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%
CHEMBL226 P30542 Adenosine A1 receptor 98.48% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.25% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.23% 90.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.05% 90.08%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 94.95% 98.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.60% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.85% 97.64%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.27% 93.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.98% 85.14%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 90.74% 88.42%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.56% 93.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 90.26% 95.00%
CHEMBL4072 P07858 Cathepsin B 90.25% 93.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.36% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.28% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.49% 97.14%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 87.23% 98.24%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.53% 94.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.39% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.98% 95.56%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 84.97% 87.50%
CHEMBL255 P29275 Adenosine A2b receptor 83.23% 98.59%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.74% 88.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.83% 94.62%
CHEMBL268 P43235 Cathepsin K 80.49% 96.85%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.49% 100.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.47% 92.67%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.29% 95.50%

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 146683776
LOTUS LTS0057443
wikiData Q104203220