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Thaxteramide A2

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 bf5e8b36-4808-4a6f-80a5-3a8e20ea57e1
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2R)-2-[[3-[[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[(3-amino-4-methyl-7-phenylhept-6-enoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H59N7O12/c1-26(8-7-11-29-9-5-4-6-10-29)34(46)22-38(57)49-37(25-53)43(61)52-40(28(3)54)44(62)50-35(20-30-12-16-32(55)17-13-30)42(60)48-24-39(58)47-23-27(2)41(59)51-36(45(63)64)21-31-14-18-33(56)19-15-31/h4-7,9-19,26-28,34-37,40,53-56H,8,20-25,46H2,1-3H3,(H,47,58)(H,48,60)(H,49,57)(H,50,62)(H,51,59)(H,52,61)(H,63,64)/t26?,27?,28?,34?,35-,36-,37-,40+/m1/s1
InChI Key HYNFXXARFZEEMZ-AVQIFGBVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H59N7O12
Molecular Weight 890.00 g/mol
Exact Mass 889.42217034 g/mol
Topological Polar Surface Area (TPSA) 319.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -0.39
H-Bond Acceptor 12
H-Bond Donor 12
Rotatable Bonds 25

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Thaxteramide A2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9010 90.10%
Caco-2 - 0.8709 87.09%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.5866 58.66%
OATP2B1 inhibitior - 0.7130 71.30%
OATP1B1 inhibitior + 0.8104 81.04%
OATP1B3 inhibitior + 0.9352 93.52%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9201 92.01%
P-glycoprotein inhibitior + 0.7415 74.15%
P-glycoprotein substrate + 0.6890 68.90%
CYP3A4 substrate + 0.6585 65.85%
CYP2C9 substrate - 0.6029 60.29%
CYP2D6 substrate - 0.8110 81.10%
CYP3A4 inhibition - 0.7934 79.34%
CYP2C9 inhibition - 0.9114 91.14%
CYP2C19 inhibition - 0.7941 79.41%
CYP2D6 inhibition - 0.7427 74.27%
CYP1A2 inhibition - 0.9107 91.07%
CYP2C8 inhibition + 0.7387 73.87%
CYP inhibitory promiscuity - 0.9056 90.56%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6268 62.68%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9049 90.49%
Skin irritation - 0.8047 80.47%
Skin corrosion - 0.9463 94.63%
Ames mutagenesis - 0.6537 65.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7388 73.88%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.7383 73.83%
skin sensitisation - 0.8838 88.38%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7440 74.40%
Acute Oral Toxicity (c) III 0.6958 69.58%
Estrogen receptor binding + 0.7845 78.45%
Androgen receptor binding + 0.7627 76.27%
Thyroid receptor binding + 0.5812 58.12%
Glucocorticoid receptor binding + 0.5871 58.71%
Aromatase binding - 0.4843 48.43%
PPAR gamma + 0.7498 74.98%
Honey bee toxicity - 0.7980 79.80%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9681 96.81%

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 99.90% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.73% 83.82%
CHEMBL1255126 O15151 Protein Mdm4 98.08% 90.20%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.05% 91.11%
CHEMBL236 P41143 Delta opioid receptor 97.92% 99.35%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.74% 99.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.59% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 94.40% 91.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.24% 96.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 94.17% 97.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.10% 95.56%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 93.36% 89.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.93% 95.50%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.91% 93.10%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 92.62% 96.67%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 92.22% 97.53%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.06% 96.09%
CHEMBL2514 O95665 Neurotensin receptor 2 91.17% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.50% 97.21%
CHEMBL2535 P11166 Glucose transporter 88.99% 98.75%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.81% 94.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.72% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.39% 93.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.18% 96.95%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.47% 89.67%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 86.35% 97.88%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.82% 97.29%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.29% 86.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.76% 94.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.61% 99.15%
CHEMBL221 P23219 Cyclooxygenase-1 82.30% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 81.28% 94.73%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 80.95% 92.80%
CHEMBL226 P30542 Adenosine A1 receptor 80.49% 95.93%

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 146683218
LOTUS LTS0035660
wikiData Q105035387