PlantaeDB Logo
Login Sign-up

Thaxteramide D

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

Top
Internal ID e93f03bf-b7f4-4bbb-ab3e-51e751b76d41
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-2-[3-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H28N4O7/c24-18(11-14-1-5-16(28)6-2-14)22(32)26-13-21(31)25-10-9-20(30)27-19(23(33)34)12-15-3-7-17(29)8-4-15/h1-8,18-19,28-29H,9-13,24H2,(H,25,31)(H,26,32)(H,27,30)(H,33,34)/t18-,19-/m0/s1
InChI Key LXEAVZVGZUWFGQ-OALUTQOASA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C23H28N4O7
Molecular Weight 472.50 g/mol
Exact Mass 472.19579924 g/mol
Topological Polar Surface Area (TPSA) 191.00 Ų
XlogP -3.00
Atomic LogP (AlogP) -0.60
H-Bond Acceptor 7
H-Bond Donor 7
Rotatable Bonds 12

Synonyms

Top
(2S)-2-[3-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
(2S)-2-((3-((2-(((2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino)-1-hydroxyethylidene)amino)-1-hydroxypropylidene)amino)-3-(4-hydroxyphenyl)propanoate
(2S)-2-({3-[(2-{[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxypropylidene}amino)-3-(4-hydroxyphenyl)propanoate
(2S)-2-(3-((2-(((2S)-2-amino-3-(4-hydroxyphenyl)propanoyl)amino)acetyl)amino)propanoylamino)-3-(4-hydroxyphenyl)propanoic acid
RefChem:189126
CHEBI:209875

2D Structure

Top
2D Structure of Thaxteramide D

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4722 47.22%
Caco-2 - 0.9343 93.43%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6550 65.50%
OATP2B1 inhibitior - 0.8601 86.01%
OATP1B1 inhibitior + 0.8951 89.51%
OATP1B3 inhibitior + 0.9460 94.60%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8159 81.59%
P-glycoprotein inhibitior - 0.4347 43.47%
P-glycoprotein substrate - 0.5941 59.41%
CYP3A4 substrate - 0.5248 52.48%
CYP2C9 substrate - 0.6329 63.29%
CYP2D6 substrate - 0.7407 74.07%
CYP3A4 inhibition - 0.9000 90.00%
CYP2C9 inhibition - 0.9349 93.49%
CYP2C19 inhibition - 0.8778 87.78%
CYP2D6 inhibition - 0.8739 87.39%
CYP1A2 inhibition - 0.9190 91.90%
CYP2C8 inhibition - 0.5719 57.19%
CYP inhibitory promiscuity - 0.9231 92.31%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6984 69.84%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9616 96.16%
Skin irritation - 0.8059 80.59%
Skin corrosion - 0.9538 95.38%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4754 47.54%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.6790 67.90%
skin sensitisation - 0.9112 91.12%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8040 80.40%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.8740 87.40%
Acute Oral Toxicity (c) III 0.6920 69.20%
Estrogen receptor binding + 0.6215 62.15%
Androgen receptor binding + 0.6705 67.05%
Thyroid receptor binding - 0.5217 52.17%
Glucocorticoid receptor binding + 0.5513 55.13%
Aromatase binding - 0.5052 50.52%
PPAR gamma + 0.7166 71.66%
Honey bee toxicity - 0.8860 88.60%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.6880 68.80%

Targets

Top

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%
CHEMBL4040 P28482 MAP kinase ERK2 98.72% 83.82%
CHEMBL1255126 O15151 Protein Mdm4 98.00% 90.20%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.46% 99.17%
CHEMBL236 P41143 Delta opioid receptor 96.69% 99.35%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 96.40% 97.21%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 96.18% 93.10%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.07% 91.11%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 95.85% 92.29%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 94.65% 89.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.52% 94.45%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 91.87% 96.67%
CHEMBL221 P23219 Cyclooxygenase-1 91.67% 90.17%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 90.06% 97.23%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 88.54% 82.86%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.68% 96.95%
CHEMBL2514 O95665 Neurotensin receptor 2 87.65% 100.00%
CHEMBL233 P35372 Mu opioid receptor 87.22% 97.93%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.17% 95.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.74% 96.09%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.34% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.35% 91.19%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.76% 85.00%
CHEMBL3891 P07384 Calpain 1 81.73% 93.04%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.67% 99.15%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 80.11% 96.28%

Plants that contains it

Top
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

Top
PubChem 146683222
LOTUS LTS0011748
wikiData Q105158795