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Lyngbyapeptin B

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 fee4750c-0914-43ee-8fa8-dc13c3902f00
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives
IUPAC Name (2S)-2-[[(2S)-2-[[(E)-3-methoxybut-2-enoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-N,3-dimethylbutanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H51N5O7S/c1-24(2)34(43(7)37(46)32(41(5)33(44)21-25(3)48-8)23-28-13-17-30(50-10)18-14-28)38(47)42(6)31(22-27-11-15-29(49-9)16-12-27)35(45)40-26(4)36-39-19-20-51-36/h11-21,24,26,31-32,34H,22-23H2,1-10H3,(H,40,45)/b25-21+/t26-,31-,32-,34-/m0/s1
InChI Key FSPMQCXNAYXLFE-CYOLQUESSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C38H51N5O7S
Molecular Weight 721.90 g/mol
Exact Mass 721.35092016 g/mol
Topological Polar Surface Area (TPSA) 159.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.51
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Lyngbyapeptin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9697 96.97%
Caco-2 - 0.7915 79.15%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6540 65.40%
OATP2B1 inhibitior + 0.8625 86.25%
OATP1B1 inhibitior + 0.8949 89.49%
OATP1B3 inhibitior + 0.9281 92.81%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7649 76.49%
BSEP inhibitior + 0.9503 95.03%
P-glycoprotein inhibitior + 0.8434 84.34%
P-glycoprotein substrate + 0.7444 74.44%
CYP3A4 substrate + 0.6627 66.27%
CYP2C9 substrate + 0.6133 61.33%
CYP2D6 substrate - 0.8732 87.32%
CYP3A4 inhibition + 0.7941 79.41%
CYP2C9 inhibition - 0.5190 51.90%
CYP2C19 inhibition + 0.6081 60.81%
CYP2D6 inhibition - 0.8047 80.47%
CYP1A2 inhibition - 0.6714 67.14%
CYP2C8 inhibition + 0.4754 47.54%
CYP inhibitory promiscuity + 0.8048 80.48%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8123 81.23%
Carcinogenicity (trinary) Non-required 0.5488 54.88%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9258 92.58%
Skin irritation - 0.7886 78.86%
Skin corrosion - 0.9323 93.23%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7794 77.94%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8661 86.61%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8414 84.14%
Acute Oral Toxicity (c) III 0.6081 60.81%
Estrogen receptor binding + 0.7773 77.73%
Androgen receptor binding + 0.7739 77.39%
Thyroid receptor binding + 0.6439 64.39%
Glucocorticoid receptor binding + 0.7956 79.56%
Aromatase binding + 0.5713 57.13%
PPAR gamma + 0.7562 75.62%
Honey bee toxicity - 0.8162 81.62%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9656 96.56%

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 98.80% 96.09%
CHEMBL3492 P49721 Proteasome Macropain subunit 98.58% 90.24%
CHEMBL2581 P07339 Cathepsin D 98.42% 98.95%
CHEMBL4208 P20618 Proteasome component C5 96.20% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 96.18% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.22% 99.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 94.51% 93.10%
CHEMBL3401 O75469 Pregnane X receptor 93.22% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.37% 96.00%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 91.50% 95.39%
CHEMBL1944 P08473 Neprilysin 90.12% 92.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.13% 94.45%
CHEMBL3524 P56524 Histone deacetylase 4 87.74% 92.97%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.36% 93.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.91% 99.15%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.51% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.97% 95.89%
CHEMBL239 Q07869 Peroxisome proliferator-activated receptor alpha 84.83% 90.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.54% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.48% 95.56%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 83.92% 89.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.52% 92.62%
CHEMBL255 P29275 Adenosine A2b receptor 83.42% 98.59%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.37% 85.14%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 83.37% 81.58%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.97% 89.34%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.59% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.45% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.58% 94.33%
CHEMBL2535 P11166 Glucose transporter 81.53% 98.75%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 81.34% 82.86%

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 11146976
LOTUS LTS0127736
wikiData Q77492208