PlantaeDB Logo
Login Sign-up

Nostamide B

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 2a288f81-5bdd-4480-85e3-fcc02732d34c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[[12-butan-2-yl-6,7-dimethyl-2,5,8,11,14-pentaoxo-3,9-bis(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
SMILES (Canonical) CCC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(C(C)CC)C(=O)O)CCC2=CC=CC=C2)C)C)CCC3=CC=CC=C3
SMILES (Isomeric) CCC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(C(C)CC)C(=O)O)CCC2=CC=CC=C2)C)C)CCC3=CC=CC=C3
InChI InChI=1S/C43H63N7O8/c1-7-27(3)35-40(54)46-34(25-23-31-19-13-10-14-20-31)41(55)50(6)29(5)37(51)45-33(24-22-30-17-11-9-12-18-30)38(52)44-26-16-15-21-32(39(53)48-35)47-43(58)49-36(42(56)57)28(4)8-2/h9-14,17-20,27-29,32-36H,7-8,15-16,21-26H2,1-6H3,(H,44,52)(H,45,51)(H,46,54)(H,48,53)(H,56,57)(H2,47,49,58)
InChI Key WHFXVNGDVHVYFT-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C43H63N7O8
Molecular Weight 806.00 g/mol
Exact Mass 805.47381199 g/mol
Topological Polar Surface Area (TPSA) 215.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 3.07
H-Bond Acceptor 7
H-Bond Donor 7
Rotatable Bonds 13

Synonyms

Top
DTXSID901186892

2D Structure

Top
2D Structure of Nostamide B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5442 54.42%
Caco-2 - 0.8661 86.61%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6110 61.10%
OATP2B1 inhibitior + 0.5633 56.33%
OATP1B1 inhibitior + 0.8435 84.35%
OATP1B3 inhibitior + 0.9299 92.99%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9177 91.77%
P-glycoprotein inhibitior + 0.7718 77.18%
P-glycoprotein substrate + 0.8370 83.70%
CYP3A4 substrate + 0.6789 67.89%
CYP2C9 substrate + 0.6092 60.92%
CYP2D6 substrate - 0.8681 86.81%
CYP3A4 inhibition - 0.5624 56.24%
CYP2C9 inhibition - 0.6639 66.39%
CYP2C19 inhibition - 0.8042 80.42%
CYP2D6 inhibition - 0.9198 91.98%
CYP1A2 inhibition - 0.9449 94.49%
CYP2C8 inhibition + 0.5132 51.32%
CYP inhibitory promiscuity - 0.9354 93.54%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.6598 65.98%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9175 91.75%
Skin irritation - 0.7833 78.33%
Skin corrosion - 0.9427 94.27%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3941 39.41%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.6231 62.31%
skin sensitisation - 0.8963 89.63%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7358 73.58%
Acute Oral Toxicity (c) III 0.6634 66.34%
Estrogen receptor binding + 0.8172 81.72%
Androgen receptor binding + 0.7186 71.86%
Thyroid receptor binding + 0.5873 58.73%
Glucocorticoid receptor binding + 0.6530 65.30%
Aromatase binding + 0.5888 58.88%
PPAR gamma + 0.7687 76.87%
Honey bee toxicity - 0.8304 83.04%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9528 95.28%

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 99.83% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.68% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 92.90% 95.93%
CHEMBL4072 P07858 Cathepsin B 92.10% 93.67%
CHEMBL221 P23219 Cyclooxygenase-1 90.51% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.28% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.23% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.52% 90.08%
CHEMBL268 P43235 Cathepsin K 88.18% 96.85%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.63% 97.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.43% 93.00%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 87.28% 88.42%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.91% 97.25%
CHEMBL4208 P20618 Proteasome component C5 85.43% 90.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 84.89% 92.67%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 84.82% 90.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.78% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.35% 95.56%
CHEMBL4616 Q92847 Ghrelin receptor 83.09% 92.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.94% 93.03%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.87% 98.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.82% 86.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.07% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.55% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.34% 95.89%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.11% 96.37%
CHEMBL255 P29275 Adenosine A2b receptor 80.03% 98.59%

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 146683656
LOTUS LTS0256453
wikiData Q105305286