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Thaxteramide B2

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 a0779c86-a1b6-4576-a851-23ecf5d6dfca
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]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H57N7O12/c1-26(7-6-10-28-8-4-3-5-9-28)33(45)23-38(57)49-36(25-52)42(60)51-40(27(2)53)43(61)50-34(21-29-11-15-31(54)16-12-29)41(59)47-24-39(58)46-20-19-37(56)48-35(44(62)63)22-30-13-17-32(55)18-14-30/h3-6,8-18,26-27,33-36,40,52-55H,7,19-25,45H2,1-2H3,(H,46,58)(H,47,59)(H,48,56)(H,49,57)(H,50,61)(H,51,60)(H,62,63)/t26?,27?,33?,34-,35-,36-,40+/m1/s1
InChI Key TUOFDKHJOFXXRS-BPIHKZBFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H57N7O12
Molecular Weight 876.00 g/mol
Exact Mass 875.40652028 g/mol
Topological Polar Surface Area (TPSA) 319.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -0.64
H-Bond Acceptor 12
H-Bond Donor 12
Rotatable Bonds 25

Synonyms

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(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]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
(2R)-2-((3-((2-(((2R)-2-(((2S)-2-(((2R)-2-((3-amino-1-hydroxy-4-methyl-7-phenylhept-6-en-1-ylidene)amino)-1,3-dihydroxypropylidene)amino)-1,3-dihydroxybutylidene)amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino)-1-hydroxyethylidene)amino)-1-hydroxypropylidene)amino)-3-(4-hydroxyphenyl)propanoate
(2R)-2-({3-[(2-{[(2R)-2-{[(2S)-2-{[(2R)-2-[(3-amino-1-hydroxy-4-methyl-7-phenylhept-6-en-1-ylidene)amino]-1,3-dihydroxypropylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxypropylidene}amino)-3-(4-hydroxyphenyl)propanoate
(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)propanoylamino)-3-(4-hydroxyphenyl)propanoic acid
RefChem:189124
CHEBI:209865

2D Structure

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2D Structure of Thaxteramide B2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8891 88.91%
Caco-2 - 0.8711 87.11%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.6572 65.72%
OATP2B1 inhibitior - 0.5730 57.30%
OATP1B1 inhibitior + 0.7968 79.68%
OATP1B3 inhibitior + 0.9381 93.81%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8088 80.88%
BSEP inhibitior + 0.9225 92.25%
P-glycoprotein inhibitior + 0.7428 74.28%
P-glycoprotein substrate + 0.6924 69.24%
CYP3A4 substrate + 0.6649 66.49%
CYP2C9 substrate - 0.6029 60.29%
CYP2D6 substrate - 0.8110 81.10%
CYP3A4 inhibition - 0.8028 80.28%
CYP2C9 inhibition - 0.9248 92.48%
CYP2C19 inhibition - 0.8062 80.62%
CYP2D6 inhibition - 0.6976 69.76%
CYP1A2 inhibition - 0.9263 92.63%
CYP2C8 inhibition + 0.7490 74.90%
CYP inhibitory promiscuity - 0.9031 90.31%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6737 67.37%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9052 90.52%
Skin irritation - 0.8096 80.96%
Skin corrosion - 0.9461 94.61%
Ames mutagenesis - 0.6237 62.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7208 72.08%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.6758 67.58%
skin sensitisation - 0.8938 89.38%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7774 77.74%
Acute Oral Toxicity (c) III 0.7222 72.22%
Estrogen receptor binding + 0.7909 79.09%
Androgen receptor binding + 0.7325 73.25%
Thyroid receptor binding + 0.5782 57.82%
Glucocorticoid receptor binding + 0.5634 56.34%
Aromatase binding + 0.5224 52.24%
PPAR gamma + 0.7400 74.00%
Honey bee toxicity - 0.7884 78.84%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9567 95.67%

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 99.93% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.86% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.48% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.18% 91.11%
CHEMBL1255126 O15151 Protein Mdm4 97.62% 90.20%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 96.44% 97.23%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 95.95% 93.10%
CHEMBL236 P41143 Delta opioid receptor 95.86% 99.35%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.92% 96.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.75% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 94.47% 91.71%
CHEMBL221 P23219 Cyclooxygenase-1 94.17% 90.17%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 93.52% 89.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.69% 95.56%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 92.51% 97.53%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 92.37% 96.67%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.42% 95.50%
CHEMBL2514 O95665 Neurotensin receptor 2 91.40% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.75% 97.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.39% 96.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 90.33% 94.23%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.15% 94.62%
CHEMBL2535 P11166 Glucose transporter 89.58% 98.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.68% 93.56%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.39% 89.67%
CHEMBL4208 P20618 Proteasome component C5 84.77% 90.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.72% 93.00%
CHEMBL3401 O75469 Pregnane X receptor 83.01% 94.73%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.94% 94.08%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.85% 96.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.24% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.17% 99.15%

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 146683220
LOTUS LTS0256013
wikiData Q105264900