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Samoamide 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 0793c490-28db-4187-843b-5168d8916046
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (1S,7S,10S,13S,19S,22S,25S,28S)-10,22-dibenzyl-13-[(2S)-butan-2-yl]-28-(2-methylpropyl)-25-propan-2-yl-3,9,12,15,21,24,27,30-octazatetracyclo[28.3.0.03,7.015,19]tritriacontane-2,8,11,14,20,23,26,29-octone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H70N8O8/c1-7-32(6)42-50(66)57-25-15-22-39(57)46(62)51-35(28-33-17-10-8-11-18-33)43(59)54-41(31(4)5)47(63)53-37(27-30(2)3)48(64)58-26-16-23-40(58)49(65)56-24-14-21-38(56)45(61)52-36(44(60)55-42)29-34-19-12-9-13-20-34/h8-13,17-20,30-32,35-42H,7,14-16,21-29H2,1-6H3,(H,51,62)(H,52,61)(H,53,63)(H,54,59)(H,55,60)/t32-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
InChI Key HXZHQSBZXQKEMC-HBGYEDQKSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C50H70N8O8
Molecular Weight 911.10 g/mol
Exact Mass 910.53166122 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 2.63
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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DTXSID301335320
2088441-50-1

2D Structure

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2D Structure of Samoamide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9142 91.42%
Caco-2 - 0.8636 86.36%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5960 59.60%
OATP2B1 inhibitior - 0.5702 57.02%
OATP1B1 inhibitior + 0.8898 88.98%
OATP1B3 inhibitior + 0.9357 93.57%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8314 83.14%
BSEP inhibitior + 0.9606 96.06%
P-glycoprotein inhibitior + 0.7713 77.13%
P-glycoprotein substrate + 0.7934 79.34%
CYP3A4 substrate + 0.6142 61.42%
CYP2C9 substrate - 0.6180 61.80%
CYP2D6 substrate - 0.7959 79.59%
CYP3A4 inhibition - 0.7319 73.19%
CYP2C9 inhibition - 0.7169 71.69%
CYP2C19 inhibition - 0.6575 65.75%
CYP2D6 inhibition - 0.8852 88.52%
CYP1A2 inhibition - 0.9459 94.59%
CYP2C8 inhibition - 0.6543 65.43%
CYP inhibitory promiscuity - 0.9052 90.52%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6598 65.98%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9122 91.22%
Skin irritation - 0.7967 79.67%
Skin corrosion - 0.9335 93.35%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7218 72.18%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.6427 64.27%
skin sensitisation - 0.9149 91.49%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6229 62.29%
Acute Oral Toxicity (c) III 0.6985 69.85%
Estrogen receptor binding + 0.8204 82.04%
Androgen receptor binding + 0.7001 70.01%
Thyroid receptor binding + 0.5653 56.53%
Glucocorticoid receptor binding + 0.6059 60.59%
Aromatase binding + 0.5830 58.30%
PPAR gamma + 0.7820 78.20%
Honey bee toxicity - 0.8517 85.17%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9718 97.18%

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 99.88% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.80% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.94% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 95.66% 90.17%
CHEMBL3524 P56524 Histone deacetylase 4 95.08% 92.97%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.42% 95.56%
CHEMBL333 P08253 Matrix metalloproteinase-2 92.86% 96.31%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.23% 82.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.94% 90.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.60% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.63% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 89.76% 97.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.42% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.31% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.48% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 87.67% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.05% 97.14%
CHEMBL1978 P11511 Cytochrome P450 19A1 86.64% 91.76%
CHEMBL228 P31645 Serotonin transporter 86.45% 95.51%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.05% 93.03%
CHEMBL3202 P48147 Prolyl endopeptidase 85.97% 90.65%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.96% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 84.90% 94.75%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.61% 99.18%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.38% 93.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 82.50% 92.67%
CHEMBL4616 Q92847 Ghrelin receptor 81.10% 92.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.41% 98.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.35% 90.71%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.20% 90.93%

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 132497583
LOTUS LTS0096149
wikiData Q104203182