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Landornamide A

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 050a60c5-4aeb-4c9c-bf99-edc11d87d781
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2S,3R)-2-[[(2S)-5-amino-2-[[(6R,9S,15R)-15-[[2-[[(2S)-5-amino-2-[[(9S,12R,15S,18R)-18-[(2-aminoacetyl)amino]-12-[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-9-methyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclononadecane-3-carbonyl]amino]pentanoyl]amino]acetyl]amino]-9-benzyl-2-methyl-5,8,11,14-tetraoxo-6-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]pentanoyl]amino]-3-hydroxybutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C69H103N19O18S2/c1-8-35(4)55-67(103)77-36(5)58(94)74-28-52(92)80-48(32-107-31-47(79-50(90)26-72)65(101)84-46(63(99)86-55)25-40-27-73-42-19-13-12-18-41(40)42)64(100)82-43(20-14-22-70)59(95)75-30-53(93)81-49-33-108-38(7)57(68(104)83-44(21-15-23-71)61(97)87-56(37(6)89)69(105)106)88-66(102)54(34(2)3)85-62(98)45(24-39-16-10-9-11-17-39)78-51(91)29-76-60(49)96/h9-13,16-19,27,34-38,43-49,54-57,73,89H,8,14-15,20-26,28-33,70-72H2,1-7H3,(H,74,94)(H,75,95)(H,76,96)(H,77,103)(H,78,91)(H,79,90)(H,80,92)(H,81,93)(H,82,100)(H,83,104)(H,84,101)(H,85,98)(H,86,99)(H,87,97)(H,88,102)(H,105,106)/t35-,36-,37+,38?,43-,44-,45-,46-,47-,48?,49-,54+,55+,56-,57?/m0/s1
InChI Key ULTOBTMZTQDCLE-DYFGBKDTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C69H103N19O18S2
Molecular Weight 1550.80 g/mol
Exact Mass 1549.71698986 g/mol
Topological Polar Surface Area (TPSA) 638.00 Ų
XlogP -4.80
Atomic LogP (AlogP) -6.37
H-Bond Acceptor 22
H-Bond Donor 21
Rotatable Bonds 27

Synonyms

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Landornamide-A
GLXC-27000

2D Structure

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2D Structure of Landornamide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8620 86.20%
Caco-2 - 0.8634 86.34%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Nucleus 0.3230 32.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8269 82.69%
OATP1B3 inhibitior + 0.9288 92.88%
MATE1 inhibitior - 0.8009 80.09%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9711 97.11%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8720 87.20%
CYP3A4 substrate + 0.7533 75.33%
CYP2C9 substrate - 0.7922 79.22%
CYP2D6 substrate - 0.8078 80.78%
CYP3A4 inhibition - 0.7384 73.84%
CYP2C9 inhibition - 0.8019 80.19%
CYP2C19 inhibition - 0.7570 75.70%
CYP2D6 inhibition - 0.8844 88.44%
CYP1A2 inhibition - 0.8747 87.47%
CYP2C8 inhibition + 0.7933 79.33%
CYP inhibitory promiscuity - 0.8583 85.83%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6014 60.14%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.8954 89.54%
Skin irritation - 0.7690 76.90%
Skin corrosion - 0.9221 92.21%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7295 72.95%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.5591 55.91%
skin sensitisation - 0.8584 85.84%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8702 87.02%
Acute Oral Toxicity (c) III 0.6017 60.17%
Estrogen receptor binding - 0.5311 53.11%
Androgen receptor binding + 0.7337 73.37%
Thyroid receptor binding + 0.7828 78.28%
Glucocorticoid receptor binding + 0.8394 83.94%
Aromatase binding + 0.8096 80.96%
PPAR gamma + 0.7662 76.62%
Honey bee toxicity - 0.6526 65.26%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8915 89.15%

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 99.92% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.78% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.74% 91.11%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 99.48% 93.10%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.22% 96.09%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 98.94% 88.42%
CHEMBL221 P23219 Cyclooxygenase-1 98.28% 90.17%
CHEMBL255 P29275 Adenosine A2b receptor 98.13% 98.59%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.43% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 96.82% 88.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.68% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.10% 94.45%
CHEMBL4588 P22894 Matrix metalloproteinase 8 95.41% 94.66%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 94.90% 96.67%
CHEMBL333 P08253 Matrix metalloproteinase-2 94.68% 96.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.77% 97.09%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 93.17% 97.23%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 92.99% 91.71%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 92.57% 95.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.31% 96.47%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 91.79% 89.33%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.55% 98.05%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 91.22% 96.90%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.80% 99.17%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 90.48% 98.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.05% 95.56%
CHEMBL1255126 O15151 Protein Mdm4 89.73% 90.20%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.54% 97.14%
CHEMBL2535 P11166 Glucose transporter 88.01% 98.75%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 87.79% 82.86%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.68% 98.33%
CHEMBL1949 P62937 Cyclophilin A 86.39% 98.57%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.16% 95.50%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 85.50% 96.37%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.02% 95.71%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.49% 97.29%
CHEMBL226 P30542 Adenosine A1 receptor 84.44% 95.93%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 83.91% 96.11%
CHEMBL1293287 P14735 Insulin-degrading enzyme 83.87% 88.10%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 83.50% 96.28%
CHEMBL3384 Q16512 Protein kinase N1 83.41% 80.71%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.46% 96.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.09% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 82.05% 95.00%
CHEMBL4071 P08311 Cathepsin G 82.01% 94.64%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 81.53% 99.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.39% 93.03%
CHEMBL2996 Q05655 Protein kinase C delta 80.62% 97.79%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.50% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 80.38% 94.75%

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 146684639
LOTUS LTS0186432
wikiData Q105275346