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Thermophilin 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 9190627a-8532-47a1-b612-6c51909be2b1
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 4-[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-oxopentanoic acid
SMILES (Canonical) CCC(C)C(C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CCC(=O)O)C=O)NC(=O)C(C(C)O)NC(=O)C(C(C)CC)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)N
SMILES (Isomeric) CCC(C)C(C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CCC(=O)O)C=O)NC(=O)C(C(C)O)NC(=O)C(C(C)CC)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)N
InChI InChI=1S/C74H121N17O24S2/c1-13-37(7)57(88-74(115)60(41(11)94)91-72(113)58(38(8)14-2)89-73(114)59(40(10)93)90-67(108)48(30-52(77)95)81-62(103)44(76)25-27-117-12)71(112)86-51(34-116)69(110)80-45(22-18-19-26-75)63(104)82-47(29-42-20-16-15-17-21-42)66(107)84-50(32-55(100)101)68(109)87-56(36(5)6)70(111)85-46(28-35(3)4)65(106)83-49(31-54(98)99)64(105)78-39(9)61(102)79-43(33-92)23-24-53(96)97/h15-17,20-21,33,35-41,43-51,56-60,93-94,116H,13-14,18-19,22-32,34,75-76H2,1-12H3,(H2,77,95)(H,78,105)(H,79,102)(H,80,110)(H,81,103)(H,82,104)(H,83,106)(H,84,107)(H,85,111)(H,86,112)(H,87,109)(H,88,115)(H,89,114)(H,90,108)(H,91,113)(H,96,97)(H,98,99)(H,100,101)
InChI Key FTZLHLKTZNHYCV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C74H121N17O24S2
Molecular Weight 1697.00 g/mol
Exact Mass 1695.82118014 g/mol
Topological Polar Surface Area (TPSA) 698.00 Ų
XlogP -7.10
Atomic LogP (AlogP) -5.38
H-Bond Acceptor 25
H-Bond Donor 23
Rotatable Bonds 57

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Thermophilin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7233 72.33%
Caco-2 - 0.8620 86.20%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6120 61.20%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8396 83.96%
OATP1B3 inhibitior + 0.9367 93.67%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9561 95.61%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.9029 90.29%
CYP3A4 substrate + 0.7192 71.92%
CYP2C9 substrate - 0.5970 59.70%
CYP2D6 substrate - 0.8131 81.31%
CYP3A4 inhibition - 0.8928 89.28%
CYP2C9 inhibition - 0.8664 86.64%
CYP2C19 inhibition - 0.8133 81.33%
CYP2D6 inhibition - 0.8853 88.53%
CYP1A2 inhibition - 0.8430 84.30%
CYP2C8 inhibition + 0.7426 74.26%
CYP inhibitory promiscuity - 0.9771 97.71%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8011 80.11%
Carcinogenicity (trinary) Non-required 0.6942 69.42%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.8954 89.54%
Skin irritation - 0.8240 82.40%
Skin corrosion - 0.9401 94.01%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7328 73.28%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8789 87.89%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.4749 47.49%
Acute Oral Toxicity (c) III 0.6909 69.09%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding + 0.7288 72.88%
Thyroid receptor binding + 0.7792 77.92%
Glucocorticoid receptor binding + 0.8261 82.61%
Aromatase binding + 0.8000 80.00%
PPAR gamma + 0.7610 76.10%
Honey bee toxicity - 0.7150 71.50%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity - 0.3750 37.50%

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 99.94% 98.95%
CHEMBL4801 P29466 Caspase-1 99.83% 96.85%
CHEMBL221 P23219 Cyclooxygenase-1 99.35% 90.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 98.82% 100.00%
CHEMBL3837 P07711 Cathepsin L 98.74% 96.61%
CHEMBL1255126 O15151 Protein Mdm4 98.71% 90.20%
CHEMBL3359 P21462 Formyl peptide receptor 1 98.44% 93.56%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 98.43% 97.23%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 98.12% 98.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.38% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.18% 99.17%
CHEMBL2514 O95665 Neurotensin receptor 2 97.16% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.94% 95.56%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 95.37% 88.42%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 94.81% 98.94%
CHEMBL3776 Q14790 Caspase-8 94.61% 97.06%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.53% 96.00%
CHEMBL4071 P08311 Cathepsin G 93.55% 94.64%
CHEMBL230 P35354 Cyclooxygenase-2 92.90% 89.63%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.84% 93.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.97% 95.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.79% 97.21%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.44% 91.11%
CHEMBL236 P41143 Delta opioid receptor 89.65% 99.35%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.70% 100.00%
CHEMBL3891 P07384 Calpain 1 88.65% 93.04%
CHEMBL3308 P55212 Caspase-6 88.43% 97.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.96% 96.47%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.74% 98.05%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 87.44% 96.37%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.21% 95.00%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 85.10% 96.67%
CHEMBL3176 O43603 Galanin receptor 2 83.03% 98.89%
CHEMBL209 P07477 Trypsin I 82.72% 90.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.46% 90.24%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 82.33% 95.52%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.09% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.08% 97.64%
CHEMBL2334 P42574 Caspase-3 81.15% 98.25%
CHEMBL2327 P21452 Neurokinin 2 receptor 80.99% 98.89%
CHEMBL4625 Q07817 Apoptosis regulator Bcl-X 80.81% 99.77%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.66% 96.90%
CHEMBL4581 P52732 Kinesin-like protein 1 80.65% 93.18%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.48% 85.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139586962
LOTUS LTS0132123
wikiData Q77518103