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Fusaristatin 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 b38fa225-d578-4b6c-b8c9-4eafa94937e4
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 4-[6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(5E,7E)-3,7,11-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]butanoic acid
SMILES (Canonical) CCCCCCC(C)CCC=C(C)C=CC(=O)C(C)CCC1C(C(=O)NC(=C)C(=O)NCC(C(=O)NC(C(=O)O1)CCCC(=O)O)C)C
SMILES (Isomeric) CCCCCCC(C)CC/C=C(\C)/C=C/C(=O)C(C)CCC1C(C(=O)NC(=C)C(=O)NCC(C(=O)NC(C(=O)O1)CCCC(=O)O)C)C
InChI InChI=1S/C37H59N3O8/c1-8-9-10-11-14-24(2)15-12-16-25(3)19-21-31(41)26(4)20-22-32-28(6)35(45)39-29(7)36(46)38-23-27(5)34(44)40-30(37(47)48-32)17-13-18-33(42)43/h16,19,21,24,26-28,30,32H,7-15,17-18,20,22-23H2,1-6H3,(H,38,46)(H,39,45)(H,40,44)(H,42,43)/b21-19+,25-16+
InChI Key GPCDCSLJICCCRP-KCBOQBCRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H59N3O8
Molecular Weight 673.90 g/mol
Exact Mass 673.43021585 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 7.40
Atomic LogP (AlogP) 5.54
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 18

Synonyms

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4-[6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(5E,7E)-3,7,11-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]butanoic acid

2D Structure

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2D Structure of Fusaristatin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7278 72.78%
Caco-2 - 0.8387 83.87%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6447 64.47%
OATP2B1 inhibitior + 0.5747 57.47%
OATP1B1 inhibitior + 0.8126 81.26%
OATP1B3 inhibitior + 0.8930 89.30%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9737 97.37%
P-glycoprotein inhibitior + 0.7733 77.33%
P-glycoprotein substrate + 0.7623 76.23%
CYP3A4 substrate + 0.6931 69.31%
CYP2C9 substrate - 0.8117 81.17%
CYP2D6 substrate - 0.9008 90.08%
CYP3A4 inhibition - 0.7268 72.68%
CYP2C9 inhibition - 0.8521 85.21%
CYP2C19 inhibition - 0.8509 85.09%
CYP2D6 inhibition - 0.9105 91.05%
CYP1A2 inhibition - 0.8323 83.23%
CYP2C8 inhibition + 0.6050 60.50%
CYP inhibitory promiscuity - 0.9469 94.69%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5470 54.70%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.9176 91.76%
Skin irritation - 0.7576 75.76%
Skin corrosion - 0.9301 93.01%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4202 42.02%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8481 84.81%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.6189 61.89%
Acute Oral Toxicity (c) III 0.6336 63.36%
Estrogen receptor binding + 0.8564 85.64%
Androgen receptor binding + 0.6340 63.40%
Thyroid receptor binding + 0.5391 53.91%
Glucocorticoid receptor binding + 0.7340 73.40%
Aromatase binding + 0.5816 58.16%
PPAR gamma + 0.6973 69.73%
Honey bee toxicity - 0.8037 80.37%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6810 68.10%
Fish aquatic toxicity + 0.8751 87.51%

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 99.50% 83.82%
CHEMBL2581 P07339 Cathepsin D 98.45% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.65% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.34% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 95.74% 98.03%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.17% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.16% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.94% 97.25%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.28% 89.34%
CHEMBL230 P35354 Cyclooxygenase-2 92.65% 89.63%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.80% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.15% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.29% 93.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.82% 88.56%
CHEMBL2996 Q05655 Protein kinase C delta 87.83% 97.79%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.67% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.53% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.48% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.46% 92.88%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.36% 97.64%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.20% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.08% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.07% 96.90%
CHEMBL1937 Q92769 Histone deacetylase 2 84.30% 94.75%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.84% 97.29%
CHEMBL221 P23219 Cyclooxygenase-1 83.69% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 83.68% 91.19%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 83.46% 96.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.96% 92.50%
CHEMBL3524 P56524 Histone deacetylase 4 82.84% 92.97%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.71% 90.71%
CHEMBL236 P41143 Delta opioid receptor 81.98% 99.35%
CHEMBL2327 P21452 Neurokinin 2 receptor 81.91% 98.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.87% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.24% 93.03%
CHEMBL3837 P07711 Cathepsin L 81.09% 96.61%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.02% 92.08%
CHEMBL2514 O95665 Neurotensin receptor 2 80.82% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.49% 98.33%

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 16724413
LOTUS LTS0148719
wikiData Q75063187