PlantaeDB Logo
Login Sign-up

Nostopeptolide A2

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 d00f661f-6dd9-4467-8ee2-5980399df384
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-N-[(3S,7S,13S,16S,22S,27S,30S,32S)-16-(2-amino-2-oxoethyl)-13-[(4-hydroxyphenyl)methyl]-32-methyl-22,27-bis(2-methylpropyl)-2,6,12,15,18,21,24,26,29-nonaoxo-5-oxa-1,11,14,17,20,23,28-heptazatricyclo[28.3.0.07,11]tritriacontan-3-yl]-2-(butanoylamino)-3-methylbutanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H78N10O14/c1-9-11-42(66)60-45(29(6)7)49(72)59-37-26-76-52(75)38-12-10-17-61(38)50(73)36(21-31-13-15-32(63)16-14-31)58-47(70)35(22-41(53)65)56-44(68)24-54-46(69)34(19-28(4)5)55-43(67)23-40(64)33(18-27(2)3)57-48(71)39-20-30(8)25-62(39)51(37)74/h13-16,27-30,33-39,45,63H,9-12,17-26H2,1-8H3,(H2,53,65)(H,54,69)(H,55,67)(H,56,68)(H,57,71)(H,58,70)(H,59,72)(H,60,66)/t30-,33-,34-,35-,36-,37-,38-,39-,45-/m0/s1
InChI Key UEVIIAJOLZZKQH-PFARYBADSA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C52H78N10O14
Molecular Weight 1067.20 g/mol
Exact Mass 1066.56989720 g/mol
Topological Polar Surface Area (TPSA) 351.00 Ų
XlogP 2.00
Atomic LogP (AlogP) -0.87
H-Bond Acceptor 14
H-Bond Donor 9
Rotatable Bonds 14

Synonyms

Top
(2S)-N-[(3S,7S,13S,16S,22S,27S,30S,32S)-16-(2-amino-2-oxoethyl)-13-[(4-hydroxyphenyl)methyl]-32-methyl-22,27-bis(2-methylpropyl)-2,6,12,15,18,21,24,26,29-nonaoxo-5-oxa-1,11,14,17,20,23,28-heptazatricyclo[28.3.0.07,11]tritriacontan-3-yl]-2-(butanoylamino)-3-methylbutanamide
(2S)-N-((3S,7S,13S,16S,22S,27S,30S,32S)-16-(2-amino-2-oxoethyl)-13-((4-hydroxyphenyl)methyl)-32-methyl-22,27-bis(2-methylpropyl)-2,6,12,15,18,21,24,26,29-nonaoxo-5-oxa-1,11,14,17,20,23,28-heptazatricyclo(28.3.0.07,11)tritriacontan-3-yl)-2-(butanoylamino)-3-methylbutanamide
RefChem:166772
SCHEMBL17866972
CHEBI:80032
Q27149179

2D Structure

Top
2D Structure of Nostopeptolide A2

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7454 74.54%
Caco-2 - 0.8621 86.21%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.4863 48.63%
OATP2B1 inhibitior - 0.7132 71.32%
OATP1B1 inhibitior + 0.8273 82.73%
OATP1B3 inhibitior + 0.9378 93.78%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8629 86.29%
P-glycoprotein inhibitior + 0.7498 74.98%
P-glycoprotein substrate + 0.9202 92.02%
CYP3A4 substrate + 0.7327 73.27%
CYP2C9 substrate + 0.5868 58.68%
CYP2D6 substrate - 0.8193 81.93%
CYP3A4 inhibition - 0.9102 91.02%
CYP2C9 inhibition - 0.9498 94.98%
CYP2C19 inhibition - 0.9234 92.34%
CYP2D6 inhibition - 0.8931 89.31%
CYP1A2 inhibition - 0.9498 94.98%
CYP2C8 inhibition + 0.7764 77.64%
CYP inhibitory promiscuity - 0.9681 96.81%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6174 61.74%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9001 90.01%
Skin irritation - 0.7824 78.24%
Skin corrosion - 0.9267 92.67%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3968 39.68%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8723 87.23%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.5111 51.11%
Acute Oral Toxicity (c) III 0.4550 45.50%
Estrogen receptor binding + 0.8173 81.73%
Androgen receptor binding + 0.7158 71.58%
Thyroid receptor binding + 0.5659 56.59%
Glucocorticoid receptor binding + 0.5817 58.17%
Aromatase binding + 0.6828 68.28%
PPAR gamma + 0.7995 79.95%
Honey bee toxicity - 0.7111 71.11%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.7820 78.20%

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 99.95% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.21% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.87% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.44% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.20% 90.08%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 96.20% 82.38%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 95.91% 95.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.65% 93.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 95.41% 94.66%
CHEMBL4040 P28482 MAP kinase ERK2 95.33% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.32% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.90% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.89% 85.14%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 94.80% 96.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.89% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.54% 99.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.29% 97.64%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 92.27% 94.80%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 92.24% 90.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.08% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.06% 97.14%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.01% 93.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.74% 90.71%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 90.59% 97.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.78% 96.90%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.76% 95.50%
CHEMBL333 P08253 Matrix metalloproteinase-2 89.06% 96.31%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 88.80% 83.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.52% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 86.92% 98.59%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.79% 94.00%
CHEMBL1075317 P61964 WD repeat-containing protein 5 86.79% 96.33%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 86.71% 96.69%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.63% 93.56%
CHEMBL3524 P56524 Histone deacetylase 4 85.67% 92.97%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.67% 85.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.51% 89.00%
CHEMBL2514 O95665 Neurotensin receptor 2 83.90% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.23% 89.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.03% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.83% 95.56%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.68% 95.83%
CHEMBL236 P41143 Delta opioid receptor 82.55% 99.35%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.18% 98.05%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.17% 92.88%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.06% 94.33%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.97% 83.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.58% 99.23%
CHEMBL2535 P11166 Glucose transporter 80.40% 98.75%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 80.37% 95.34%

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 10819955
LOTUS LTS0017501
wikiData Q27149179