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Tiglicamide 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 e0132ad8-9636-45b6-a1b4-b2bcfcb666d7
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-[(3S,6R,9Z,12S,15S,16R)-9-ethylidene-3-[2-(4-hydroxyphenyl)ethyl]-15-[[(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H59N7O13/c1-8-24(5)38(57)51-36(23(3)4)43(62)50-34(22-28-12-17-30(54)18-13-28)42(61)52-37-26(7)65-45(64)33(19-14-27-10-15-29(53)16-11-27)49-41(60)32(20-21-35(55)56)48-40(59)31(9-2)47-39(58)25(6)46-44(37)63/h8-13,15-18,23,25-26,32-34,36-37,53-54H,14,19-22H2,1-7H3,(H,46,63)(H,47,58)(H,48,59)(H,49,60)(H,50,62)(H,51,57)(H,52,61)(H,55,56)/b24-8+,31-9-/t25-,26+,32+,33-,34+,36-,37-/m0/s1
InChI Key QBFLXQREXRVZCV-IAOICVMWSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C45H59N7O13
Molecular Weight 906.00 g/mol
Exact Mass 905.41708496 g/mol
Topological Polar Surface Area (TPSA) 308.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 0.65
H-Bond Acceptor 12
H-Bond Donor 10
Rotatable Bonds 15

Synonyms

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DTXSID001047740

2D Structure

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2D Structure of Tiglicamide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7748 77.48%
Caco-2 - 0.8713 87.13%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7335 73.35%
OATP2B1 inhibitior - 0.5705 57.05%
OATP1B1 inhibitior + 0.7896 78.96%
OATP1B3 inhibitior + 0.9240 92.40%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8890 88.90%
BSEP inhibitior + 0.9070 90.70%
P-glycoprotein inhibitior + 0.7566 75.66%
P-glycoprotein substrate + 0.8780 87.80%
CYP3A4 substrate + 0.7078 70.78%
CYP2C9 substrate + 0.6148 61.48%
CYP2D6 substrate - 0.8891 88.91%
CYP3A4 inhibition - 0.5310 53.10%
CYP2C9 inhibition - 0.7828 78.28%
CYP2C19 inhibition - 0.7380 73.80%
CYP2D6 inhibition - 0.9182 91.82%
CYP1A2 inhibition - 0.9137 91.37%
CYP2C8 inhibition + 0.7123 71.23%
CYP inhibitory promiscuity - 0.6979 69.79%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8611 86.11%
Carcinogenicity (trinary) Non-required 0.5312 53.12%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9082 90.82%
Skin irritation - 0.7951 79.51%
Skin corrosion - 0.9355 93.55%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4198 41.98%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8611 86.11%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6302 63.02%
Acute Oral Toxicity (c) III 0.6237 62.37%
Estrogen receptor binding + 0.8149 81.49%
Androgen receptor binding + 0.7796 77.96%
Thyroid receptor binding + 0.5855 58.55%
Glucocorticoid receptor binding + 0.5907 59.07%
Aromatase binding + 0.5679 56.79%
PPAR gamma + 0.7583 75.83%
Honey bee toxicity - 0.7159 71.59%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8902 89.02%

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 99.51% 98.95%
CHEMBL3837 P07711 Cathepsin L 98.89% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.00% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.73% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 95.74% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.93% 96.09%
CHEMBL4072 P07858 Cathepsin B 94.85% 93.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.21% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.51% 85.14%
CHEMBL236 P41143 Delta opioid receptor 93.02% 99.35%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 91.94% 85.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.35% 90.08%
CHEMBL1255126 O15151 Protein Mdm4 89.97% 90.20%
CHEMBL2514 O95665 Neurotensin receptor 2 89.70% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.74% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.17% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.46% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.16% 96.90%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 85.50% 100.00%
CHEMBL3468 P55210 Caspase-7 83.66% 95.68%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 83.50% 89.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.40% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.25% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.76% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.36% 97.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.83% 97.64%
CHEMBL3308 P55212 Caspase-6 81.55% 97.56%
CHEMBL1944 P08473 Neprilysin 81.42% 92.63%
CHEMBL259 P32245 Melanocortin receptor 4 81.13% 95.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.76% 100.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.73% 92.29%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.35% 85.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.23% 93.10%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.09% 97.25%

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 44606522
LOTUS LTS0133459
wikiData Q75059588