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(2S)-N-[(3S,4S,7R,10E)-7-benzyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide

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 372567c1-3316-4ef6-89c2-3fdca5667bf9
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-N-[(3S,4S,7R,10E)-7-benzyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H40N4O5/c1-25(2)34-33(40-36(44)31-14-9-23-41(31)32(42)20-17-26-10-5-3-6-11-26)37(45)39-30(24-28-12-7-4-8-13-28)35(43)38-22-21-27-15-18-29(46-34)19-16-27/h3-8,10-13,15-22,25,30-31,33-34H,9,14,23-24H2,1-2H3,(H,38,43)(H,39,45)(H,40,44)/b20-17+,22-21+/t30-,31+,33+,34+/m1/s1
InChI Key NYOIXNGBYPQKPL-ZYTUGHBASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H40N4O5
Molecular Weight 620.70 g/mol
Exact Mass 620.29987039 g/mol
Topological Polar Surface Area (TPSA) 117.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 4.11
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-N-[(3S,4S,7R,10E)-7-benzyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8897 88.97%
Caco-2 - 0.8124 81.24%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6634 66.34%
OATP2B1 inhibitior - 0.7072 70.72%
OATP1B1 inhibitior + 0.8654 86.54%
OATP1B3 inhibitior + 0.9306 93.06%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7633 76.33%
BSEP inhibitior + 0.9798 97.98%
P-glycoprotein inhibitior + 0.8962 89.62%
P-glycoprotein substrate + 0.7630 76.30%
CYP3A4 substrate + 0.6852 68.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8536 85.36%
CYP3A4 inhibition + 0.6525 65.25%
CYP2C9 inhibition - 0.7941 79.41%
CYP2C19 inhibition - 0.7714 77.14%
CYP2D6 inhibition - 0.8363 83.63%
CYP1A2 inhibition - 0.9021 90.21%
CYP2C8 inhibition + 0.6060 60.60%
CYP inhibitory promiscuity - 0.5560 55.60%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5681 56.81%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9550 95.50%
Skin irritation - 0.7916 79.16%
Skin corrosion - 0.9376 93.76%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8314 83.14%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.5542 55.42%
skin sensitisation - 0.8853 88.53%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7205 72.05%
Acute Oral Toxicity (c) III 0.6992 69.92%
Estrogen receptor binding + 0.7258 72.58%
Androgen receptor binding + 0.7186 71.86%
Thyroid receptor binding + 0.5825 58.25%
Glucocorticoid receptor binding + 0.7472 74.72%
Aromatase binding - 0.5630 56.30%
PPAR gamma + 0.8081 80.81%
Honey bee toxicity - 0.8461 84.61%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.9743 97.43%

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 98.49% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.03% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.96% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 96.90% 90.17%
CHEMBL321 P14780 Matrix metalloproteinase 9 95.78% 92.12%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.42% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.86% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.47% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.65% 97.09%
CHEMBL4208 P20618 Proteasome component C5 88.49% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.47% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.98% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.43% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 86.70% 91.19%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.56% 90.08%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.54% 98.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.08% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.25% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.36% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.27% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.09% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.59% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.44% 89.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.39% 94.00%
CHEMBL5028 O14672 ADAM10 81.81% 97.50%
CHEMBL333 P08253 Matrix metalloproteinase-2 81.58% 96.31%
CHEMBL3202 P48147 Prolyl endopeptidase 81.55% 90.65%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.49% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.15% 95.50%

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.
Ziziphus lotus

Cross-Links

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PubChem 101921946
LOTUS LTS0075281
wikiData Q105187594