PlantaeDB Logo
Login Sign-up

Nodulapeptin 855a

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 b8184821-71e5-440a-be76-847d2995688e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[[3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(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) 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=C(C=C3)O)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=C(C=C3)O)CO
InChI InChI=1S/C42H61N7O10S/c1-5-26(2)35(41(57)58)48-42(59)47-30-13-9-10-23-43-36(52)33(25-50)46-39(55)34(21-17-28-14-18-29(51)19-15-28)49(3)40(56)32(20-16-27-11-7-6-8-12-27)45-38(54)31(22-24-60-4)44-37(30)53/h6-8,11-12,14-15,18-19,26,30-35,50-51H,5,9-10,13,16-17,20-25H2,1-4H3,(H,43,52)(H,44,53)(H,45,54)(H,46,55)(H,57,58)(H2,47,48,59)
InChI Key CWANKXLXOYMBBJ-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C42H61N7O10S
Molecular Weight 856.00 g/mol
Exact Mass 855.42006234 g/mol
Topological Polar Surface Area (TPSA) 281.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 1.45
H-Bond Acceptor 10
H-Bond Donor 9
Rotatable Bonds 15

Synonyms

Top
2-((3-(hydroxymethyl)-6-(2-(4-hydroxyphenyl)ethyl)-7-methyl-12-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl)carbamoylamino)-3-methylpentanoic acid
2-[[3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
3-Methyl-2-(((2,5,11,14-tetrahydroxy-3-(hydroxymethyl)-6-(2-(4-hydroxyphenyl)ethyl)-7-methyl-12-(2-(methylsulfanyl)ethyl)-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl)-C-hydroxycarbonimidoyl)amino)pentanoate
3-Methyl-2-(((2,5,11,14-tetrahydroxy-3-(hydroxymethyl)-6-(2-(4-hydroxyphenyl)ethyl)-7-methyl-12-(2-(methylsulphanyl)ethyl)-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl)-C-hydroxycarbonimidoyl)amino)pentanoate
3-Methyl-2-(((2,5,11,14-tetrahydroxy-3-(hydroxymethyl)-6-(2-(4-hydroxyphenyl)ethyl)-7-methyl-12-(2-(methylsulphanyl)ethyl)-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl)-C-hydroxycarbonimidoyl)amino)pentanoic acid
3-Methyl-2-({[2,5,11,14-tetrahydroxy-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-[2-(methylsulfanyl)ethyl]-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)pentanoate
3-Methyl-2-({[2,5,11,14-tetrahydroxy-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-[2-(methylsulphanyl)ethyl]-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)pentanoate
3-Methyl-2-({[2,5,11,14-tetrahydroxy-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-[2-(methylsulphanyl)ethyl]-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)pentanoic acid
RefChem:166327
NP 855a
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Nodulapeptin 855a

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7023 70.23%
Caco-2 - 0.8749 87.49%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.4996 49.96%
OATP2B1 inhibitior - 0.5764 57.64%
OATP1B1 inhibitior + 0.8091 80.91%
OATP1B3 inhibitior + 0.9213 92.13%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9144 91.44%
P-glycoprotein inhibitior + 0.7455 74.55%
P-glycoprotein substrate + 0.8484 84.84%
CYP3A4 substrate + 0.7034 70.34%
CYP2C9 substrate + 0.6043 60.43%
CYP2D6 substrate - 0.8533 85.33%
CYP3A4 inhibition + 0.6016 60.16%
CYP2C9 inhibition - 0.7813 78.13%
CYP2C19 inhibition - 0.8662 86.62%
CYP2D6 inhibition - 0.8659 86.59%
CYP1A2 inhibition - 0.8937 89.37%
CYP2C8 inhibition + 0.7439 74.39%
CYP inhibitory promiscuity - 0.9154 91.54%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6365 63.65%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9112 91.12%
Skin irritation - 0.7761 77.61%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4241 42.41%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5605 56.05%
skin sensitisation - 0.8747 87.47%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6924 69.24%
Acute Oral Toxicity (c) III 0.6554 65.54%
Estrogen receptor binding + 0.8269 82.69%
Androgen receptor binding + 0.7179 71.79%
Thyroid receptor binding + 0.5667 56.67%
Glucocorticoid receptor binding + 0.5794 57.94%
Aromatase binding + 0.5834 58.34%
PPAR gamma + 0.7575 75.75%
Honey bee toxicity - 0.7744 77.44%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9439 94.39%

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 98.64% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.49% 95.93%
CHEMBL268 P43235 Cathepsin K 96.42% 96.85%
CHEMBL4072 P07858 Cathepsin B 95.76% 93.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.60% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.22% 90.08%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 92.21% 94.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.98% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.43% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.39% 93.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.35% 90.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.62% 97.64%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.60% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.85% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.17% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.58% 97.25%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.49% 95.00%
CHEMBL3202 P48147 Prolyl endopeptidase 84.02% 90.65%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.85% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.83% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.77% 85.14%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.71% 94.23%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 83.59% 97.43%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 83.47% 92.67%
CHEMBL2514 O95665 Neurotensin receptor 2 81.83% 100.00%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 81.31% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.17% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.81% 100.00%
CHEMBL4208 P20618 Proteasome component C5 80.53% 90.00%

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 146684831
LOTUS LTS0227734
wikiData Q104246155