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Gageostatin B

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 2a863abe-a25c-4a3c-a205-fe409ad4eac1
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-[[(3R)-3-hydroxy-9,11-dimethyltridecanoyl]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)CCCCCC(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)O
SMILES (Isomeric) CCC(C)CC(C)CCCCC[C@H](CC(=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)O
InChI InChI=1S/C53H95N7O14/c1-14-34(12)26-35(13)18-16-15-17-19-36(61)27-43(62)54-37(20-21-44(63)64)47(67)55-38(22-29(2)3)48(68)57-40(24-31(6)7)51(71)60-46(33(10)11)52(72)58-41(28-45(65)66)50(70)56-39(23-30(4)5)49(69)59-42(53(73)74)25-32(8)9/h29-42,46,61H,14-28H2,1-13H3,(H,54,62)(H,55,67)(H,56,70)(H,57,68)(H,58,72)(H,59,69)(H,60,71)(H,63,64)(H,65,66)(H,73,74)/t34?,35?,36-,37+,38+,39+,40+,41+,42+,46-/m1/s1
InChI Key ICQSKMCOEYNHHW-CSCRWWNNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C53H95N7O14
Molecular Weight 1054.40 g/mol
Exact Mass 1053.69370073 g/mol
Topological Polar Surface Area (TPSA) 336.00 Ų
XlogP 7.70
Atomic LogP (AlogP) 4.42
H-Bond Acceptor 11
H-Bond Donor 11
Rotatable Bonds 39

Synonyms

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CHEMBL4287138

2D Structure

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2D Structure of Gageostatin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7128 71.28%
Caco-2 - 0.8597 85.97%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7812 78.12%
OATP2B1 inhibitior - 0.8634 86.34%
OATP1B1 inhibitior + 0.8572 85.72%
OATP1B3 inhibitior + 0.9182 91.82%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8572 85.72%
BSEP inhibitior + 0.9356 93.56%
P-glycoprotein inhibitior + 0.7399 73.99%
P-glycoprotein substrate + 0.7244 72.44%
CYP3A4 substrate + 0.6376 63.76%
CYP2C9 substrate + 0.6182 61.82%
CYP2D6 substrate - 0.8562 85.62%
CYP3A4 inhibition - 0.7766 77.66%
CYP2C9 inhibition - 0.8472 84.72%
CYP2C19 inhibition - 0.8696 86.96%
CYP2D6 inhibition - 0.9018 90.18%
CYP1A2 inhibition - 0.8896 88.96%
CYP2C8 inhibition - 0.6360 63.60%
CYP inhibitory promiscuity - 0.9181 91.81%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6834 68.34%
Eye corrosion - 0.9797 97.97%
Eye irritation - 0.8971 89.71%
Skin irritation - 0.8612 86.12%
Skin corrosion - 0.9676 96.76%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6422 64.22%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.5802 58.02%
skin sensitisation - 0.9232 92.32%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity - 0.6649 66.49%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity - 0.5676 56.76%
Acute Oral Toxicity (c) III 0.7601 76.01%
Estrogen receptor binding + 0.7792 77.92%
Androgen receptor binding + 0.6597 65.97%
Thyroid receptor binding - 0.4926 49.26%
Glucocorticoid receptor binding + 0.5761 57.61%
Aromatase binding + 0.6667 66.67%
PPAR gamma + 0.7443 74.43%
Honey bee toxicity - 0.8887 88.87%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.8323 83.23%

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 99.71% 98.95%
CHEMBL3468 P55210 Caspase-7 99.37% 95.68%
CHEMBL3776 Q14790 Caspase-8 98.80% 97.06%
CHEMBL4801 P29466 Caspase-1 98.50% 96.85%
CHEMBL2334 P42574 Caspase-3 98.31% 98.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.56% 93.56%
CHEMBL236 P41143 Delta opioid receptor 97.36% 99.35%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.28% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 95.57% 90.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.62% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.84% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.38% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.33% 96.00%
CHEMBL3837 P07711 Cathepsin L 91.81% 96.61%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 91.49% 98.94%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.36% 98.05%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 90.97% 93.85%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.85% 90.71%
CHEMBL2514 O95665 Neurotensin receptor 2 90.56% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 89.30% 90.20%
CHEMBL237 P41145 Kappa opioid receptor 88.81% 98.10%
CHEMBL3629 P68400 Casein kinase II alpha 88.79% 98.89%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 88.41% 97.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.96% 96.47%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.77% 97.29%
CHEMBL3308 P55212 Caspase-6 87.58% 97.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.53% 98.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.24% 89.50%
CHEMBL2163183 Q9NXA8 NAD-dependent protein deacylase sirtuin-5, mitochondrial 87.03% 96.53%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.58% 97.21%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 84.96% 92.26%
CHEMBL283 P08254 Matrix metalloproteinase 3 84.87% 97.29%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.64% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.85% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.72% 93.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.55% 96.90%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 83.05% 97.86%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.21% 93.10%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 82.06% 97.50%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.53% 92.29%
CHEMBL340 P08684 Cytochrome P450 3A4 81.25% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.07% 95.89%
CHEMBL3176 O43603 Galanin receptor 2 80.75% 98.89%
CHEMBL220 P22303 Acetylcholinesterase 80.31% 94.45%

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 139587549
LOTUS LTS0095063
wikiData Q77568954