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Lyngbyaureidamide 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 0ec5b651-713e-4e8d-b260-66e430ca607c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2R)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2S)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H59N7O9/c1-5-28(2)38-42(57)47-35(24-21-30-19-22-33(53)23-20-30)43(58)52(4)29(3)39(54)48-36(26-31-14-8-6-9-15-31)40(55)46-25-13-12-18-34(41(56)51-38)49-45(61)50-37(44(59)60)27-32-16-10-7-11-17-32/h6-11,14-17,19-20,22-23,28-29,34-38,53H,5,12-13,18,21,24-27H2,1-4H3,(H,46,55)(H,47,57)(H,48,54)(H,51,56)(H,59,60)(H2,49,50,61)/t28-,29-,34+,35-,36-,37+,38-/m0/s1
InChI Key HLRSUXYDFOFRIS-TVMQHBNISA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C45H59N7O9
Molecular Weight 842.00 g/mol
Exact Mass 841.43742649 g/mol
Topological Polar Surface Area (TPSA) 235.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 2.58
H-Bond Acceptor 8
H-Bond Donor 8
Rotatable Bonds 12

Synonyms

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DTXSID001335240

2D Structure

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2D Structure of Lyngbyaureidamide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5902 59.02%
Caco-2 - 0.8709 87.09%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6587 65.87%
OATP2B1 inhibitior - 0.5694 56.94%
OATP1B1 inhibitior + 0.8263 82.63%
OATP1B3 inhibitior + 0.9287 92.87%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9205 92.05%
P-glycoprotein inhibitior + 0.7639 76.39%
P-glycoprotein substrate + 0.8621 86.21%
CYP3A4 substrate + 0.7112 71.12%
CYP2C9 substrate + 0.6075 60.75%
CYP2D6 substrate - 0.8531 85.31%
CYP3A4 inhibition + 0.5817 58.17%
CYP2C9 inhibition - 0.6743 67.43%
CYP2C19 inhibition - 0.7511 75.11%
CYP2D6 inhibition - 0.8962 89.62%
CYP1A2 inhibition - 0.9383 93.83%
CYP2C8 inhibition + 0.6897 68.97%
CYP inhibitory promiscuity - 0.8713 87.13%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.6532 65.32%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9168 91.68%
Skin irritation - 0.7878 78.78%
Skin corrosion - 0.9390 93.90%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3599 35.99%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5731 57.31%
skin sensitisation - 0.8947 89.47%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7061 70.61%
Acute Oral Toxicity (c) III 0.6646 66.46%
Estrogen receptor binding + 0.8172 81.72%
Androgen receptor binding + 0.7563 75.63%
Thyroid receptor binding + 0.5917 59.17%
Glucocorticoid receptor binding + 0.6371 63.71%
Aromatase binding + 0.5603 56.03%
PPAR gamma + 0.7766 77.66%
Honey bee toxicity - 0.7826 78.26%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9462 94.62%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL3419 Q96IY4 Carboxypeptidase B2 isoform A 400 nM
 IC50
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.94% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.04% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.67% 95.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.30% 90.08%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.62% 97.64%
CHEMBL268 P43235 Cathepsin K 94.25% 96.85%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 92.25% 92.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.25% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.13% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.03% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 89.99% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.20% 93.00%
CHEMBL4072 P07858 Cathepsin B 88.90% 93.67%
CHEMBL236 P41143 Delta opioid receptor 87.67% 99.35%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.56% 97.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.38% 90.71%
CHEMBL3837 P07711 Cathepsin L 86.88% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.37% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.92% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.45% 95.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.04% 95.00%
CHEMBL4616 Q92847 Ghrelin receptor 84.94% 92.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.81% 100.00%
CHEMBL1808 P12821 Angiotensin-converting enzyme 84.43% 93.39%
CHEMBL1293287 P14735 Insulin-degrading enzyme 82.51% 88.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.31% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.28% 95.89%
CHEMBL2535 P11166 Glucose transporter 80.97% 98.75%

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 56958603
LOTUS LTS0177078
wikiData Q77280118