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Gageostatin 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 e97f0a08-28d6-44e3-813c-1f20f860e94a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(E)-7,9-dimethylundec-2-enoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILES (Canonical) CCC(C)CC(C)CCCC=CC(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O
SMILES (Isomeric) CCC(C)CC(C)CCC/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChI InChI=1S/C51H89N7O13/c1-14-33(12)26-34(13)18-16-15-17-19-41(59)52-35(20-21-42(60)61)45(64)53-36(22-28(2)3)46(65)55-38(24-30(6)7)49(68)58-44(32(10)11)50(69)56-39(27-43(62)63)48(67)54-37(23-29(4)5)47(66)57-40(51(70)71)25-31(8)9/h17,19,28-40,44H,14-16,18,20-27H2,1-13H3,(H,52,59)(H,53,64)(H,54,67)(H,55,65)(H,56,69)(H,57,66)(H,58,68)(H,60,61)(H,62,63)(H,70,71)/b19-17+/t33?,34?,35-,36-,37-,38-,39-,40-,44+/m0/s1
InChI Key DJCAXLUEINVQRO-XSUFEKRWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H89N7O13
Molecular Weight 1008.30 g/mol
Exact Mass 1007.65183592 g/mol
Topological Polar Surface Area (TPSA) 316.00 Ų
XlogP 7.90
Atomic LogP (AlogP) 4.44
H-Bond Acceptor 10
H-Bond Donor 10
Rotatable Bonds 36

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Gageostatin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7706 77.06%
Caco-2 - 0.8622 86.22%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7521 75.21%
OATP2B1 inhibitior - 0.8606 86.06%
OATP1B1 inhibitior + 0.7911 79.11%
OATP1B3 inhibitior + 0.9179 91.79%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9072 90.72%
BSEP inhibitior + 0.9441 94.41%
P-glycoprotein inhibitior + 0.7397 73.97%
P-glycoprotein substrate + 0.7030 70.30%
CYP3A4 substrate + 0.6410 64.10%
CYP2C9 substrate - 0.5882 58.82%
CYP2D6 substrate - 0.8938 89.38%
CYP3A4 inhibition - 0.7146 71.46%
CYP2C9 inhibition - 0.8407 84.07%
CYP2C19 inhibition - 0.8804 88.04%
CYP2D6 inhibition - 0.9255 92.55%
CYP1A2 inhibition - 0.9052 90.52%
CYP2C8 inhibition - 0.6209 62.09%
CYP inhibitory promiscuity - 0.9267 92.67%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6859 68.59%
Eye corrosion - 0.9753 97.53%
Eye irritation - 0.8987 89.87%
Skin irritation - 0.8426 84.26%
Skin corrosion - 0.9665 96.65%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4064 40.64%
Micronuclear + 0.5300 53.00%
Hepatotoxicity + 0.5177 51.77%
skin sensitisation - 0.9099 90.99%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity - 0.6356 63.56%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity - 0.5567 55.67%
Acute Oral Toxicity (c) III 0.7181 71.81%
Estrogen receptor binding + 0.8086 80.86%
Androgen receptor binding + 0.6447 64.47%
Thyroid receptor binding - 0.4942 49.42%
Glucocorticoid receptor binding + 0.5845 58.45%
Aromatase binding + 0.6390 63.90%
PPAR gamma + 0.7669 76.69%
Honey bee toxicity - 0.8845 88.45%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9590 95.90%

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 99.27% 98.95%
CHEMBL3776 Q14790 Caspase-8 98.98% 97.06%
CHEMBL3468 P55210 Caspase-7 98.75% 95.68%
CHEMBL3359 P21462 Formyl peptide receptor 1 98.61% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 98.32% 90.17%
CHEMBL4801 P29466 Caspase-1 98.02% 96.85%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.31% 99.17%
CHEMBL2334 P42574 Caspase-3 96.81% 98.25%
CHEMBL236 P41143 Delta opioid receptor 96.17% 99.35%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.26% 100.00%
CHEMBL268 P43235 Cathepsin K 93.63% 96.85%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.47% 96.00%
CHEMBL3837 P07711 Cathepsin L 92.79% 96.61%
CHEMBL2514 O95665 Neurotensin receptor 2 91.22% 100.00%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 90.89% 98.94%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.82% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.93% 100.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 89.15% 97.86%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 88.73% 98.33%
CHEMBL3308 P55212 Caspase-6 88.48% 97.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.87% 96.09%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 87.33% 95.20%
CHEMBL4072 P07858 Cathepsin B 87.02% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.93% 91.11%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.64% 98.05%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.59% 90.71%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 86.53% 93.85%
CHEMBL4822 P56817 Beta-secretase 1 86.06% 97.35%
CHEMBL2163183 Q9NXA8 NAD-dependent protein deacylase sirtuin-5, mitochondrial 85.87% 96.53%
CHEMBL237 P41145 Kappa opioid receptor 85.84% 98.10%
CHEMBL206 P03372 Estrogen receptor alpha 85.78% 97.64%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.18% 89.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.38% 93.00%
CHEMBL1255126 O15151 Protein Mdm4 83.12% 90.20%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.92% 96.90%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.20% 94.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.71% 95.00%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 80.67% 92.26%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.52% 92.32%
CHEMBL3629 P68400 Casein kinase II alpha 80.51% 98.89%
CHEMBL340 P08684 Cytochrome P450 3A4 80.10% 91.19%

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 139583883
LOTUS LTS0102086
wikiData Q75068799