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Talarazine C

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 4260e313-fff8-4e19-93b5-a2bc75e8e4d7
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name [(E)-5-[3-[(2S,5S)-5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propylamino]-3-methyl-5-oxopent-3-enyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate
SMILES (Canonical) CC(=CC(=O)NCCCC1C(=O)NC(C(=O)N1)CCCNC(=O)C=C(C)CCOC(=O)C(CCCN(C(=O)C=C(C)CCO)O)NC(=O)C)CCO
SMILES (Isomeric) C/C(=C\C(=O)NCCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCNC(=O)/C=C(\C)/CCOC(=O)[C@H](CCCN(C(=O)/C=C(\C)/CCO)O)NC(=O)C)/CCO
InChI InChI=1S/C35H56N6O11/c1-23(11-17-42)20-30(45)36-14-5-8-27-33(48)40-28(34(49)39-27)9-6-15-37-31(46)21-25(3)13-19-52-35(50)29(38-26(4)44)10-7-16-41(51)32(47)22-24(2)12-18-43/h20-22,27-29,42-43,51H,5-19H2,1-4H3,(H,36,45)(H,37,46)(H,38,44)(H,39,49)(H,40,48)/b23-20+,24-22+,25-21+/t27-,28-,29-/m0/s1
InChI Key HWODACFBIFSUTQ-AZNGKCPNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H56N6O11
Molecular Weight 736.90 g/mol
Exact Mass 736.40070662 g/mol
Topological Polar Surface Area (TPSA) 253.00 Ų
XlogP 0.50
Atomic LogP (AlogP) -0.20
H-Bond Acceptor 11
H-Bond Donor 8
Rotatable Bonds 24

Synonyms

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CHEMBL4071442

2D Structure

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2D Structure of Talarazine C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4689 46.89%
Caco-2 - 0.8546 85.46%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7499 74.99%
OATP2B1 inhibitior + 0.5664 56.64%
OATP1B1 inhibitior + 0.8643 86.43%
OATP1B3 inhibitior + 0.9309 93.09%
MATE1 inhibitior - 0.8266 82.66%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6445 64.45%
P-glycoprotein inhibitior + 0.7477 74.77%
P-glycoprotein substrate + 0.8103 81.03%
CYP3A4 substrate + 0.7003 70.03%
CYP2C9 substrate - 0.6131 61.31%
CYP2D6 substrate - 0.8850 88.50%
CYP3A4 inhibition - 0.8467 84.67%
CYP2C9 inhibition - 0.7745 77.45%
CYP2C19 inhibition - 0.7955 79.55%
CYP2D6 inhibition - 0.8892 88.92%
CYP1A2 inhibition - 0.8450 84.50%
CYP2C8 inhibition - 0.6835 68.35%
CYP inhibitory promiscuity - 0.9829 98.29%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.5141 51.41%
Eye corrosion - 0.9807 98.07%
Eye irritation - 0.9049 90.49%
Skin irritation - 0.7511 75.11%
Skin corrosion - 0.9261 92.61%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4005 40.05%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5272 52.72%
skin sensitisation - 0.8383 83.83%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.6871 68.71%
Acute Oral Toxicity (c) III 0.6151 61.51%
Estrogen receptor binding + 0.7966 79.66%
Androgen receptor binding + 0.7800 78.00%
Thyroid receptor binding + 0.5252 52.52%
Glucocorticoid receptor binding + 0.5699 56.99%
Aromatase binding + 0.6453 64.53%
PPAR gamma + 0.6521 65.21%
Honey bee toxicity - 0.7972 79.72%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity - 0.3738 37.38%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.93% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.18% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.69% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.62% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.59% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.20% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.10% 91.11%
CHEMBL3524 P56524 Histone deacetylase 4 93.56% 92.97%
CHEMBL1937 Q92769 Histone deacetylase 2 93.10% 94.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.98% 96.90%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.42% 97.29%
CHEMBL202 P00374 Dihydrofolate reductase 88.87% 89.92%
CHEMBL3401 O75469 Pregnane X receptor 88.37% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 86.44% 91.19%
CHEMBL255 P29275 Adenosine A2b receptor 85.38% 98.59%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.16% 97.64%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.59% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.92% 98.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.65% 95.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 83.48% 96.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.41% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.71% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.58% 90.71%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.27% 89.67%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.86% 94.00%
CHEMBL2885 P07451 Carbonic anhydrase III 80.37% 87.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.09% 93.00%

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 137638524
LOTUS LTS0180685
wikiData Q105034746