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Nostopeptolide L4

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

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Internal ID 87289d75-0583-4519-967a-7956631b5f7e
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (Z)-N-[(3S,6S,9E,12S,23S,26R,27S,30S)-3-(3-amino-3-oxopropyl)-20-benzyl-6-[(2S)-butan-2-yl]-9-ethylidene-23-(methoxymethyl)-18,27-dimethyl-2,5,8,11,17,19,22,25,29-nonaoxo-28-oxa-1,4,7,10,16,21,24-heptazatricyclo[28.3.0.012,16]tritriacontan-26-yl]-2-methylhex-2-enamide
SMILES (Canonical) CCCC=C(C)C(=O)NC1C(OC(=O)C2CCCN2C(=O)C(NC(=O)C(NC(=O)C(=CC)NC(=O)C3CCCN3C(=O)C(C(=O)C(NC(=O)C(NC1=O)COC)CC4=CC=CC=C4)C)C(C)CC)CCC(=O)N)C
SMILES (Isomeric) CCC/C=C(/C)\C(=O)N[C@@H]1[C@@H](OC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C(=C\C)/NC(=O)[C@@H]3CCCN3C(=O)C(C(=O)C(NC(=O)[C@@H](NC1=O)COC)CC4=CC=CC=C4)C)[C@@H](C)CC)CCC(=O)N)C
InChI InChI=1S/C52H75N9O13/c1-9-12-18-30(5)44(64)59-42-32(7)74-52(72)39-22-17-26-61(39)51(71)35(23-24-40(53)62)55-48(68)41(29(4)10-2)58-45(65)34(11-3)54-47(67)38-21-16-25-60(38)50(70)31(6)43(63)36(27-33-19-14-13-15-20-33)56-46(66)37(28-73-8)57-49(42)69/h11,13-15,18-20,29,31-32,35-39,41-42H,9-10,12,16-17,21-28H2,1-8H3,(H2,53,62)(H,54,67)(H,55,68)(H,56,66)(H,57,69)(H,58,65)(H,59,64)/b30-18-,34-11+/t29-,31?,32-,35-,36?,37-,38-,39-,41-,42+/m0/s1
InChI Key NNSKEWLXNDVFJI-YYNINNBHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C52H75N9O13
Molecular Weight 1034.20 g/mol
Exact Mass 1033.54843348 g/mol
Topological Polar Surface Area (TPSA) 311.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 0.51
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 13

Synonyms

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DTXSID001046916

2D Structure

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2D Structure of Nostopeptolide L4

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8653 86.53%
Caco-2 - 0.8621 86.21%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.5354 53.54%
OATP2B1 inhibitior - 0.7120 71.20%
OATP1B1 inhibitior + 0.8029 80.29%
OATP1B3 inhibitior + 0.9252 92.52%
MATE1 inhibitior - 0.8854 88.54%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9630 96.30%
P-glycoprotein inhibitior + 0.7569 75.69%
P-glycoprotein substrate + 0.8631 86.31%
CYP3A4 substrate + 0.7411 74.11%
CYP2C9 substrate - 0.8052 80.52%
CYP2D6 substrate - 0.8753 87.53%
CYP3A4 inhibition - 0.7967 79.67%
CYP2C9 inhibition - 0.8999 89.99%
CYP2C19 inhibition - 0.9128 91.28%
CYP2D6 inhibition - 0.8675 86.75%
CYP1A2 inhibition - 0.8019 80.19%
CYP2C8 inhibition + 0.7801 78.01%
CYP inhibitory promiscuity - 0.9701 97.01%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.4650 46.50%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9026 90.26%
Skin irritation - 0.7726 77.26%
Skin corrosion - 0.9252 92.52%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7291 72.91%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5610 56.10%
skin sensitisation - 0.8651 86.51%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.5764 57.64%
Acute Oral Toxicity (c) III 0.6028 60.28%
Estrogen receptor binding + 0.8225 82.25%
Androgen receptor binding + 0.7533 75.33%
Thyroid receptor binding + 0.5998 59.98%
Glucocorticoid receptor binding + 0.6285 62.85%
Aromatase binding + 0.6454 64.54%
PPAR gamma + 0.8176 81.76%
Honey bee toxicity - 0.6776 67.76%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9296 92.96%

Targets

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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 99.34% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.12% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.06% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 98.74% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.57% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.62% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 94.28% 82.38%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.12% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.82% 97.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.25% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.99% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.97% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.31% 97.09%
CHEMBL3837 P07711 Cathepsin L 90.30% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.10% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.44% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.07% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.57% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.58% 99.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.28% 82.69%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.79% 90.08%
CHEMBL1902 P62942 FK506-binding protein 1A 84.35% 97.05%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.61% 95.83%

Plants that contains it

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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

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PubChem 146683674
LOTUS LTS0206821
wikiData Q105182291