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Lyngbyapeptin C

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 6653cdf9-c73d-463e-a38b-ac99c53d7b6d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (E)-3-methoxy-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-methylpent-2-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H53N5O7S/c1-11-29(49-8)24-34(45)42(5)33(23-28-14-18-31(51-10)19-15-28)38(47)44(7)35(25(2)3)39(48)43(6)32(22-27-12-16-30(50-9)17-13-27)36(46)41-26(4)37-40-20-21-52-37/h12-21,24-26,32-33,35H,11,22-23H2,1-10H3,(H,41,46)/b29-24+/t26-,32-,33-,35-/m0/s1
InChI Key BFEYGASJARPMCI-FRVJNIFGSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C39H53N5O7S
Molecular Weight 735.90 g/mol
Exact Mass 735.36657022 g/mol
Topological Polar Surface Area (TPSA) 159.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 4.90
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Lyngbyapeptin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9807 98.07%
Caco-2 - 0.7939 79.39%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6270 62.70%
OATP2B1 inhibitior + 0.8611 86.11%
OATP1B1 inhibitior + 0.8877 88.77%
OATP1B3 inhibitior + 0.9268 92.68%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7649 76.49%
BSEP inhibitior + 0.9704 97.04%
P-glycoprotein inhibitior + 0.8398 83.98%
P-glycoprotein substrate + 0.7454 74.54%
CYP3A4 substrate + 0.6601 66.01%
CYP2C9 substrate + 0.6133 61.33%
CYP2D6 substrate - 0.8732 87.32%
CYP3A4 inhibition + 0.7247 72.47%
CYP2C9 inhibition + 0.5143 51.43%
CYP2C19 inhibition + 0.6460 64.60%
CYP2D6 inhibition - 0.8244 82.44%
CYP1A2 inhibition - 0.6833 68.33%
CYP2C8 inhibition + 0.5662 56.62%
CYP inhibitory promiscuity + 0.7875 78.75%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7723 77.23%
Carcinogenicity (trinary) Non-required 0.5401 54.01%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9258 92.58%
Skin irritation - 0.7874 78.74%
Skin corrosion - 0.9280 92.80%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8088 80.88%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5943 59.43%
skin sensitisation - 0.8556 85.56%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.9137 91.37%
Acute Oral Toxicity (c) III 0.6214 62.14%
Estrogen receptor binding + 0.7899 78.99%
Androgen receptor binding + 0.7807 78.07%
Thyroid receptor binding + 0.6407 64.07%
Glucocorticoid receptor binding + 0.7860 78.60%
Aromatase binding + 0.5916 59.16%
PPAR gamma + 0.7711 77.11%
Honey bee toxicity - 0.8379 83.79%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9522 95.22%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.35% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.38% 98.95%
CHEMBL3492 P49721 Proteasome Macropain subunit 98.37% 90.24%
CHEMBL4208 P20618 Proteasome component C5 97.42% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.20% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 95.24% 95.50%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 93.86% 95.39%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 93.06% 93.10%
CHEMBL239 Q07869 Peroxisome proliferator-activated receptor alpha 91.67% 90.75%
CHEMBL3401 O75469 Pregnane X receptor 91.54% 94.73%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 90.73% 92.68%
CHEMBL221 P23219 Cyclooxygenase-1 90.53% 90.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.35% 96.00%
CHEMBL1944 P08473 Neprilysin 89.99% 92.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.61% 94.45%
CHEMBL255 P29275 Adenosine A2b receptor 87.00% 98.59%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.64% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.54% 89.34%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 85.33% 81.58%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.14% 93.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.06% 92.62%
CHEMBL226 P30542 Adenosine A1 receptor 84.49% 95.93%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 84.37% 89.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.06% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.70% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.46% 100.00%
CHEMBL3891 P07384 Calpain 1 83.42% 93.04%
CHEMBL2535 P11166 Glucose transporter 83.21% 98.75%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.93% 94.33%

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 11018063
LOTUS LTS0004279
wikiData Q104934078