PlantaeDB Logo
Login Sign-up

Nodulapeptin 881b

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 7d871299-b1ec-4828-8252-6c597d15eaba
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[[12-butan-2-yl-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H67N7O9S/c1-7-28(3)37-42(57)48-35(23-19-30-14-10-9-11-15-30)43(58)52(5)36(24-20-31-17-21-32(53)22-18-31)41(56)47-34(25-27-62-6)39(54)46-26-13-12-16-33(40(55)50-37)49-45(61)51-38(44(59)60)29(4)8-2/h9-11,14-15,17-18,21-22,28-29,33-38,53H,7-8,12-13,16,19-20,23-27H2,1-6H3,(H,46,54)(H,47,56)(H,48,57)(H,50,55)(H,59,60)(H2,49,51,61)
InChI Key YNLGZOMVPIVMEJ-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

Top
Molecular Formula C45H67N7O9S
Molecular Weight 882.10 g/mol
Exact Mass 881.47209791 g/mol
Topological Polar Surface Area (TPSA) 261.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 3.51
H-Bond Acceptor 9
H-Bond Donor 8
Rotatable Bonds 16

Synonyms

Top
2-(((12-(butan-2-yl)-2,5,11,14-tetrahydroxy-6-(2-(4-hydroxyphenyl)ethyl)-7-methyl-3-(2-(methylsulfanyl)ethyl)-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl)-C-hydroxycarbonimidoyl)amino)-3-methylpentanoate
2-(((12-(butan-2-yl)-2,5,11,14-tetrahydroxy-6-(2-(4-hydroxyphenyl)ethyl)-7-methyl-3-(2-(methylsulphanyl)ethyl)-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl)-C-hydroxycarbonimidoyl)amino)-3-methylpentanoate
2-(((12-(butan-2-yl)-2,5,11,14-tetrahydroxy-6-(2-(4-hydroxyphenyl)ethyl)-7-methyl-3-(2-(methylsulphanyl)ethyl)-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl)-C-hydroxycarbonimidoyl)amino)-3-methylpentanoic acid
2-((12-butan-2-yl-6-(2-(4-hydroxyphenyl)ethyl)-7-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl)carbamoylamino)-3-methylpentanoic acid
2-({[12-(butan-2-yl)-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3-[2-(methylsulfanyl)ethyl]-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-methylpentanoate
2-({[12-(butan-2-yl)-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3-[2-(methylsulphanyl)ethyl]-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-methylpentanoate
2-({[12-(butan-2-yl)-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3-[2-(methylsulphanyl)ethyl]-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid
2-[[12-butan-2-yl-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
Anabaenopeptin 881b
RefChem:166334
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Nodulapeptin 881b

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7209 72.09%
Caco-2 - 0.8681 86.81%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.4980 49.80%
OATP2B1 inhibitior - 0.5743 57.43%
OATP1B1 inhibitior + 0.8114 81.14%
OATP1B3 inhibitior + 0.9281 92.81%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9600 96.00%
P-glycoprotein inhibitior + 0.7559 75.59%
P-glycoprotein substrate + 0.8502 85.02%
CYP3A4 substrate + 0.7105 71.05%
CYP2C9 substrate + 0.6054 60.54%
CYP2D6 substrate - 0.8568 85.68%
CYP3A4 inhibition + 0.5981 59.81%
CYP2C9 inhibition - 0.7400 74.00%
CYP2C19 inhibition - 0.8379 83.79%
CYP2D6 inhibition - 0.8824 88.24%
CYP1A2 inhibition - 0.9305 93.05%
CYP2C8 inhibition + 0.7573 75.73%
CYP inhibitory promiscuity - 0.9135 91.35%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6397 63.97%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9101 91.01%
Skin irritation - 0.7799 77.99%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3989 39.89%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5782 57.82%
skin sensitisation - 0.8878 88.78%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6712 67.12%
Acute Oral Toxicity (c) III 0.6648 66.48%
Estrogen receptor binding + 0.8233 82.33%
Androgen receptor binding + 0.7335 73.35%
Thyroid receptor binding + 0.5795 57.95%
Glucocorticoid receptor binding + 0.5911 59.11%
Aromatase binding + 0.6357 63.57%
PPAR gamma + 0.7797 77.97%
Honey bee toxicity - 0.7438 74.38%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9655 96.55%

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 99.91% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.84% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.64% 95.93%
CHEMBL268 P43235 Cathepsin K 94.93% 96.85%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.27% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.72% 93.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 92.31% 94.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.31% 93.00%
CHEMBL4072 P07858 Cathepsin B 91.14% 93.67%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 91.01% 92.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.93% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.34% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.11% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.78% 95.56%
CHEMBL3202 P48147 Prolyl endopeptidase 87.59% 90.65%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.50% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.16% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.82% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.79% 97.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.29% 95.50%
CHEMBL4208 P20618 Proteasome component C5 84.20% 90.00%
CHEMBL255 P29275 Adenosine A2b receptor 83.84% 98.59%
CHEMBL2535 P11166 Glucose transporter 83.01% 98.75%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.57% 95.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.45% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.85% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.82% 93.03%
CHEMBL221 P23219 Cyclooxygenase-1 80.35% 90.17%

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 146684893
LOTUS LTS0137858
wikiData Q104203241