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Beauvericin 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 35bc0ae9-3d71-47ac-8636-fc57cdaf8656
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-[(2S)-butan-2-yl]-4,10,16-trimethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H59N3O9/c1-10-31(6)40-43(52)49(9)36(27-33-22-16-12-17-23-33)45(54)57-38(29(2)3)41(50)47(7)35(26-32-20-14-11-15-21-32)44(53)56-39(30(4)5)42(51)48(8)37(46(55)58-40)28-34-24-18-13-19-25-34/h11-25,29-31,35-40H,10,26-28H2,1-9H3/t31-,35-,36-,37-,38+,39+,40+/m0/s1
InChI Key JQUGYVKOYKGIRB-PGVJVUNISA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C46H59N3O9
Molecular Weight 798.00 g/mol
Exact Mass 797.42513047 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 8.80
Atomic LogP (AlogP) 5.30
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 10

Synonyms

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165467-50-5
(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-[(2S)-butan-2-yl]-4,10,16-trimethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
(3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-6,12-bis(1-methylethyl)-18-[(1S)-1-methylpropyl]-3,9,15-tris(phenylmethyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
CHEMBL506228
AKOS040754812

2D Structure

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2D Structure of Beauvericin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8990 89.90%
Caco-2 - 0.7491 74.91%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.4431 44.31%
OATP2B1 inhibitior + 0.5736 57.36%
OATP1B1 inhibitior + 0.8686 86.86%
OATP1B3 inhibitior + 0.9296 92.96%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9826 98.26%
P-glycoprotein inhibitior + 0.8658 86.58%
P-glycoprotein substrate - 0.6412 64.12%
CYP3A4 substrate - 0.5084 50.84%
CYP2C9 substrate - 0.6039 60.39%
CYP2D6 substrate - 0.8462 84.62%
CYP3A4 inhibition - 0.6820 68.20%
CYP2C9 inhibition - 0.7669 76.69%
CYP2C19 inhibition - 0.7350 73.50%
CYP2D6 inhibition - 0.9369 93.69%
CYP1A2 inhibition - 0.8684 86.84%
CYP2C8 inhibition - 0.9299 92.99%
CYP inhibitory promiscuity - 0.8787 87.87%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7507 75.07%
Carcinogenicity (trinary) Non-required 0.6030 60.30%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9250 92.50%
Skin irritation - 0.7865 78.65%
Skin corrosion - 0.9388 93.88%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8177 81.77%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.7125 71.25%
skin sensitisation - 0.8913 89.13%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7962 79.62%
Nephrotoxicity - 0.6428 64.28%
Acute Oral Toxicity (c) III 0.7240 72.40%
Estrogen receptor binding + 0.7411 74.11%
Androgen receptor binding + 0.6858 68.58%
Thyroid receptor binding + 0.5423 54.23%
Glucocorticoid receptor binding + 0.7515 75.15%
Aromatase binding + 0.5449 54.49%
PPAR gamma + 0.7457 74.57%
Honey bee toxicity - 0.9203 92.03%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9311 93.11%

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 98.87% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.31% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.63% 95.56%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 93.49% 85.94%
CHEMBL221 P23219 Cyclooxygenase-1 92.26% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.65% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.23% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 81.63% 94.73%
CHEMBL1978 P11511 Cytochrome P450 19A1 80.75% 91.76%

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 12082078
LOTUS LTS0098205
wikiData Q105133678