PlantaeDB Logo
Login Sign-up

Nodulapeptin 865

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 19ee3d5c-a11f-4b24-a794-e7cda5c1625a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[[3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-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)C(C)C)CCC2=CC=CC=C2)C)CCC3=CC=C(C=C3)O)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)C(C)C)CCC2=CC=CC=C2)C)CCC3=CC=C(C=C3)O)COC(=O)C
InChI InChI=1S/C44H63N7O11/c1-7-27(4)37(43(59)60)50-44(61)48-32-15-11-12-24-45-38(54)34(25-62-28(5)52)47-40(56)35(23-19-30-16-20-31(53)21-17-30)51(6)42(58)33(22-18-29-13-9-8-10-14-29)46-41(57)36(26(2)3)49-39(32)55/h8-10,13-14,16-17,20-21,26-27,32-37,53H,7,11-12,15,18-19,22-25H2,1-6H3,(H,45,54)(H,46,57)(H,47,56)(H,49,55)(H,59,60)(H2,48,50,61)
InChI Key LJMYZXGDSMLVQH-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C44H63N7O11
Molecular Weight 866.00 g/mol
Exact Mass 865.45855585 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 1.93
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 14

Synonyms

Top
2-[[3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
2-(((3-((acetyloxy)methyl)-2,5,11,14-tetrahydroxy-6-(2-(4-hydroxyphenyl)ethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl)-C-hydroxycarbonimidoyl)amino)-3-methylpentanoate
2-((3-(acetyloxymethyl)-6-(2-(4-hydroxyphenyl)ethyl)-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl)carbamoylamino)-3-methylpentanoic acid
2-[({3-[(acetyloxy)methyl]-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]-3-methylpentanoate
RefChem:166330
CHEBI:221474
DTXSID701046462

2D Structure

Top
2D Structure of Nodulapeptin 865

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8615 86.15%
Caco-2 - 0.8706 87.06%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6175 61.75%
OATP2B1 inhibitior - 0.7073 70.73%
OATP1B1 inhibitior + 0.8183 81.83%
OATP1B3 inhibitior + 0.9221 92.21%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9423 94.23%
P-glycoprotein inhibitior + 0.7619 76.19%
P-glycoprotein substrate + 0.8332 83.32%
CYP3A4 substrate + 0.7156 71.56%
CYP2C9 substrate + 0.6054 60.54%
CYP2D6 substrate - 0.8597 85.97%
CYP3A4 inhibition + 0.8073 80.73%
CYP2C9 inhibition - 0.6760 67.60%
CYP2C19 inhibition - 0.7831 78.31%
CYP2D6 inhibition - 0.8605 86.05%
CYP1A2 inhibition - 0.8987 89.87%
CYP2C8 inhibition + 0.7368 73.68%
CYP inhibitory promiscuity - 0.8056 80.56%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.6416 64.16%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9116 91.16%
Skin irritation - 0.7837 78.37%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4196 41.96%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.5554 55.54%
skin sensitisation - 0.8904 89.04%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8460 84.60%
Acute Oral Toxicity (c) III 0.6797 67.97%
Estrogen receptor binding + 0.8361 83.61%
Androgen receptor binding + 0.7470 74.70%
Thyroid receptor binding + 0.6010 60.10%
Glucocorticoid receptor binding + 0.6285 62.85%
Aromatase binding + 0.6081 60.81%
PPAR gamma + 0.7895 78.95%
Honey bee toxicity - 0.7745 77.45%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9692 96.92%

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 99.90% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.34% 96.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 97.06% 94.62%
CHEMBL226 P30542 Adenosine A1 receptor 96.42% 95.93%
CHEMBL268 P43235 Cathepsin K 94.99% 96.85%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.80% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.33% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.43% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.19% 93.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.51% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.90% 97.09%
CHEMBL3202 P48147 Prolyl endopeptidase 90.50% 90.65%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 89.43% 92.67%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.16% 97.25%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.60% 97.64%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.99% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.67% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.43% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.29% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 82.73% 98.59%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.50% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.22% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.16% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.04% 89.00%
CHEMBL2535 P11166 Glucose transporter 81.70% 98.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.69% 89.50%
CHEMBL1949 P62937 Cyclophilin A 81.24% 98.57%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.18% 97.14%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.17% 95.00%

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 146684825
LOTUS LTS0153293
wikiData Q104203261