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Nostopeptolide L2

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 22b3ce71-00bd-4d70-b559-704281319783
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (Z)-N-[(3S,6S,9E,12S,14S,23S,26R,27S,30S)-3-(3-amino-3-oxopropyl)-20-benzyl-6-[(2S)-butan-2-yl]-9-ethylidene-23-(methoxymethyl)-14,18,27-trimethyl-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)
SMILES (Isomeric)
InChI InChI=1S/C53H77N9O13/c1-10-13-18-31(6)45(65)60-43-33(8)75-53(73)39-21-17-24-61(39)52(72)36(22-23-41(54)63)56-49(69)42(30(5)11-2)59-46(66)35(12-3)55-48(68)40-25-29(4)27-62(40)51(71)32(7)44(64)37(26-34-19-15-14-16-20-34)57-47(67)38(28-74-9)58-50(43)70/h12,14-16,18-20,29-30,32-33,36-40,42-43H,10-11,13,17,21-28H2,1-9H3,(H2,54,63)(H,55,68)(H,56,69)(H,57,67)(H,58,70)(H,59,66)(H,60,65)/b31-18-,35-12+/t29-,30-,32?,33-,36-,37?,38-,39-,40-,42-,43+/m0/s1
InChI Key SDUXPNUDPUMSEL-WOYAIKJDSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C53H77N9O13
Molecular Weight 1048.20 g/mol
Exact Mass 1047.56408354 g/mol
Topological Polar Surface Area (TPSA) 311.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 0.76
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 13

Synonyms

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(Z)-N-[(3S,6S,9E,12S,14S,23S,26R,27S,30S)-3-(3-amino-3-oxopropyl)-20-benzyl-6-[(2S)-butan-2-yl]-9-ethylidene-23-(methoxymethyl)-14,18,27-trimethyl-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
(Z)-N-((2S,11S,14R,15S,17aS,23S,26S,31aS,E)-23-(3-amino-3-oxopropyl)-8-benzyl-26-((S)-sec-butyl)-29-ethylidene-11-(methoxymethyl)-2,6,15-trimethyl-5,7,10,13,17,22,25,28,31-nonaoxooctacosahydro-5H,17H-dipyrrolo(2,1-c:2',1'-o)(1)oxa(4,7,10,13,16,21,24)heptaazacycloheptacosin-14-yl)-2-methylhex-2-enamide
(Z)-N-((2S,11S,14R,15S,17aS,23S,26S,31aS,E)-23-(3-amino-3-oxopropyl)-8-benzyl-26-((S)-sec-butyl)-29-ethylidene-11-(methoxymethyl)-2,6,15-trimethyl-5,7,10,13,17,22,25,28,31-nonaoxooctacosahydro-5H,17H-dipyrrolo[2,1-c:2',1'-o][1]oxa[4,7,10,13,16,21,24]heptaazacycloheptacosin-14-yl)-2-methylhex-2-enamide
(Z)-N-((3S,6S,9E,12S,14S,23S,26R,27S,30S)-3-(3-amino-3-oxopropyl)-20-benzyl-6-((2S)-butan-2-yl)-9-ethylidene-23-(methoxymethyl)-14,18,27-trimethyl-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
RefChem:166775
CHEBI:212853
DTXSID001334135
(2Z)-N-[(2S,11S,14R,15S,17aS,23S,26S,29E,31aS)-23-(3-Amino-3-oxopropyl)-8-benzyl-26-[(2S)-butan-2-yl]-29-ethylidene-11-(methoxymethyl)-2,6,15-trimethyl-5,7,10,13,17,22,25,28,31-nonaoxooctacosahydro-5H,17H-dipyrrolo[2,1-c:2',1'-o][1,4,7,10,13,16,21,24]oxaheptaazacycloheptacosin-14-yl]-2-methylhex-2-enamide

2D Structure

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2D Structure of Nostopeptolide L2

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 - 0.8627 86.27%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.5354 53.54%
OATP2B1 inhibitior - 0.7125 71.25%
OATP1B1 inhibitior + 0.7976 79.76%
OATP1B3 inhibitior + 0.9252 92.52%
MATE1 inhibitior - 0.8854 88.54%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9648 96.48%
P-glycoprotein inhibitior + 0.7561 75.61%
P-glycoprotein substrate + 0.8725 87.25%
CYP3A4 substrate + 0.7485 74.85%
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 + 0.7991 79.91%
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 - 0.9022 90.22%
Skin irritation - 0.7726 77.26%
Skin corrosion - 0.9252 92.52%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7368 73.68%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5610 56.10%
skin sensitisation - 0.8651 86.51%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.5243 52.43%
Acute Oral Toxicity (c) III 0.6028 60.28%
Estrogen receptor binding + 0.8271 82.71%
Androgen receptor binding + 0.7549 75.49%
Thyroid receptor binding + 0.6119 61.19%
Glucocorticoid receptor binding + 0.6338 63.38%
Aromatase binding + 0.6472 64.72%
PPAR gamma + 0.8166 81.66%
Honey bee toxicity - 0.6576 65.76%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6300 63.00%
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 99.44% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.21% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 98.94% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.91% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.31% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.60% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.05% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.83% 97.64%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 94.64% 82.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.67% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.02% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.63% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.20% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.83% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.61% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.04% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.97% 99.17%
CHEMBL1902 P62942 FK506-binding protein 1A 89.70% 97.05%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.32% 93.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.15% 96.47%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.98% 85.14%
CHEMBL3837 P07711 Cathepsin L 86.25% 96.61%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.41% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.36% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.72% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.53% 92.88%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.14% 95.00%
CHEMBL4616 Q92847 Ghrelin receptor 82.09% 92.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.27% 95.83%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.06% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.80% 94.08%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.25% 89.50%

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 146683672
LOTUS LTS0161709
wikiData Q105250884