PlantaeDB Logo
Login Sign-up

Nodulapeptin 881a

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

Top
Internal ID d5a21f9a-bf0f-4811-aec8-7c00f31453ef
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-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)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)CCSC)CCC2=CC=CC=C2)C)CCC3=CC=CC=C3)COC(=O)C
InChI InChI=1S/C44H63N7O10S/c1-6-28(2)37(43(58)59)50-44(60)49-32-19-13-14-25-45-38(53)35(27-61-29(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(24-26-62-5)46-39(32)54/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 COYVFWSNQRUPIO-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C44H63N7O10S
Molecular Weight 882.10 g/mol
Exact Mass 881.43571241 g/mol
Topological Polar Surface Area (TPSA) 267.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 2.32
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 16

Synonyms

Top
2-(((3-((acetyloxy)methyl)-2,5,11,14-tetrahydroxy-7-methyl-12-(2-(methylsulfanyl)ethyl)-8-oxo-6,9-bis(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl)-C-hydroxycarbonimidoyl)amino)-3-methylpentanoate
2-(((3-((acetyloxy)methyl)-2,5,11,14-tetrahydroxy-7-methyl-12-(2-(methylsulphanyl)ethyl)-8-oxo-6,9-bis(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl)-C-hydroxycarbonimidoyl)amino)-3-methylpentanoate
2-(((3-((acetyloxy)methyl)-2,5,11,14-tetrahydroxy-7-methyl-12-(2-(methylsulphanyl)ethyl)-8-oxo-6,9-bis(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl)-C-hydroxycarbonimidoyl)amino)-3-methylpentanoic acid
2-((3-(acetyloxymethyl)-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
2-[({3-[(acetyloxy)methyl]-2,5,11,14-tetrahydroxy-7-methyl-12-[2-(methylsulfanyl)ethyl]-8-oxo-6,9-bis(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]-3-methylpentanoate
2-[({3-[(acetyloxy)methyl]-2,5,11,14-tetrahydroxy-7-methyl-12-[2-(methylsulphanyl)ethyl]-8-oxo-6,9-bis(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]-3-methylpentanoate
2-[({3-[(acetyloxy)methyl]-2,5,11,14-tetrahydroxy-7-methyl-12-[2-(methylsulphanyl)ethyl]-8-oxo-6,9-bis(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]-3-methylpentanoic acid
2-[[3-(acetyloxymethyl)-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
Anabaenopeptin 883a
RefChem:166333
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Nodulapeptin 881a

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7721 77.21%
Caco-2 - 0.8706 87.06%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5096 50.96%
OATP2B1 inhibitior - 0.7047 70.47%
OATP1B1 inhibitior + 0.8220 82.20%
OATP1B3 inhibitior + 0.9263 92.63%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9579 95.79%
P-glycoprotein inhibitior + 0.7650 76.50%
P-glycoprotein substrate + 0.8111 81.11%
CYP3A4 substrate + 0.7095 70.95%
CYP2C9 substrate + 0.8024 80.24%
CYP2D6 substrate - 0.8706 87.06%
CYP3A4 inhibition + 0.6355 63.55%
CYP2C9 inhibition - 0.6828 68.28%
CYP2C19 inhibition - 0.8772 87.72%
CYP2D6 inhibition - 0.8757 87.57%
CYP1A2 inhibition - 0.8829 88.29%
CYP2C8 inhibition + 0.6952 69.52%
CYP inhibitory promiscuity - 0.9240 92.40%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6398 63.98%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9126 91.26%
Skin irritation - 0.7759 77.59%
Skin corrosion - 0.9406 94.06%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4624 46.24%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5679 56.79%
skin sensitisation - 0.8858 88.58%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7705 77.05%
Acute Oral Toxicity (c) III 0.6646 66.46%
Estrogen receptor binding + 0.8340 83.40%
Androgen receptor binding + 0.6899 68.99%
Thyroid receptor binding + 0.5895 58.95%
Glucocorticoid receptor binding + 0.6105 61.05%
Aromatase binding + 0.6001 60.01%
PPAR gamma + 0.7731 77.31%
Honey bee toxicity - 0.7755 77.55%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9648 96.48%

Targets

Top

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 99.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.33% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.80% 95.93%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.92% 94.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.72% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.69% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.65% 97.25%
CHEMBL3202 P48147 Prolyl endopeptidase 92.78% 90.65%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.71% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.30% 97.64%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.74% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.42% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.97% 90.08%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.92% 98.33%
CHEMBL255 P29275 Adenosine A2b receptor 87.40% 98.59%
CHEMBL221 P23219 Cyclooxygenase-1 86.68% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.24% 91.11%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.84% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.64% 97.14%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 84.42% 88.42%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.06% 93.03%
CHEMBL268 P43235 Cathepsin K 82.55% 96.85%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.31% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.16% 95.50%
CHEMBL5028 O14672 ADAM10 80.54% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.09% 86.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.06% 89.50%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 80.03% 97.43%

Plants that contains it

Top
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

Top
PubChem 146684896
LOTUS LTS0140303
wikiData Q104203262