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Trunkamide

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 8f845052-8087-496d-b13e-7d7087f64987
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S,5S,11S,14S,17S,20S,23R)-2-benzyl-14-[(2S)-butan-2-yl]-11-methyl-20-[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-17-(2-methylbut-3-en-2-yloxymethyl)-25-thia-3,9,12,15,18,21,26-heptazatricyclo[21.2.1.05,9]hexacos-1(26)-ene-4,10,13,16,19,22-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H63N7O8S/c1-11-25(4)33-38(54)44-26(5)41(56)50-21-17-20-32(50)37(53)45-29(22-28-18-15-14-16-19-28)40-47-31(24-59-40)36(52)49-34(27(6)58-43(9,10)13-3)39(55)46-30(35(51)48-33)23-57-42(7,8)12-2/h12-16,18-19,25-27,29-34H,2-3,11,17,20-24H2,1,4-10H3,(H,44,54)(H,45,53)(H,46,55)(H,48,51)(H,49,52)/t25-,26-,27+,29-,30-,31-,32-,33-,34-/m0/s1
InChI Key UTERRJKSLJLXTA-LVPVHDLMSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C43H63N7O8S
Molecular Weight 838.10 g/mol
Exact Mass 837.44588317 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 2.59
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 12

Synonyms

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SCHEMBL1346811
(2S,5S,11S,14S,17S,20S,23R)-2-benzyl-14-[(2S)-butan-2-yl]-11-methyl-20-[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-17-(2-methylbut-3-en-2-yloxymethyl)-25-thia-3,9,12,15,18,21,26-heptazatricyclo[21.2.1.05,9]hexacos-1(26)-ene-4,10,13,16,19,22-hexone

2D Structure

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2D Structure of Trunkamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8617 86.17%
Caco-2 - 0.8562 85.62%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4777 47.77%
OATP2B1 inhibitior - 0.5744 57.44%
OATP1B1 inhibitior + 0.8280 82.80%
OATP1B3 inhibitior + 0.9306 93.06%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9790 97.90%
P-glycoprotein inhibitior + 0.7732 77.32%
P-glycoprotein substrate + 0.7850 78.50%
CYP3A4 substrate + 0.7168 71.68%
CYP2C9 substrate - 0.6095 60.95%
CYP2D6 substrate - 0.8211 82.11%
CYP3A4 inhibition + 0.6799 67.99%
CYP2C9 inhibition - 0.7500 75.00%
CYP2C19 inhibition - 0.6999 69.99%
CYP2D6 inhibition - 0.8532 85.32%
CYP1A2 inhibition - 0.8210 82.10%
CYP2C8 inhibition + 0.7019 70.19%
CYP inhibitory promiscuity - 0.8424 84.24%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.5911 59.11%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9112 91.12%
Skin irritation - 0.7535 75.35%
Skin corrosion - 0.9064 90.64%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3874 38.74%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5113 51.13%
skin sensitisation - 0.8255 82.55%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7512 75.12%
Acute Oral Toxicity (c) III 0.6308 63.08%
Estrogen receptor binding + 0.8043 80.43%
Androgen receptor binding + 0.6987 69.87%
Thyroid receptor binding + 0.6039 60.39%
Glucocorticoid receptor binding + 0.7004 70.04%
Aromatase binding + 0.6440 64.40%
PPAR gamma + 0.7971 79.71%
Honey bee toxicity - 0.7085 70.85%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9953 99.53%

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 99.71% 98.95%
CHEMBL1902 P62942 FK506-binding protein 1A 96.61% 97.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.53% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.11% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.08% 97.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.07% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.68% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.48% 85.14%
CHEMBL3524 P56524 Histone deacetylase 4 94.05% 92.97%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.93% 82.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.26% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.24% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.59% 97.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.60% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 91.32% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.68% 95.89%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.58% 99.18%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.97% 94.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.97% 97.14%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.85% 94.62%
CHEMBL3202 P48147 Prolyl endopeptidase 84.64% 90.65%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.09% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.89% 96.47%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.98% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.10% 99.23%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 80.07% 91.43%

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 9811230
LOTUS LTS0216719
wikiData Q105278731