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Bavaricin 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 899c1ed9-d7a4-4d4c-af85-ed7d671cfca0
Taxonomy Organic Polymers > Polypeptides
IUPAC Name N-[2-[[1-[[1-[[1-[[2-[[6-amino-1-[[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]butanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C60H87N19O15/c1-33(2)52(60(94)78-46(23-38-26-66-32-71-38)58(92)72-34(3)53(87)67-27-49(84)74-43(9-5-7-19-62)57(91)73-39(30-80)22-37-25-65-31-70-37)79-51(86)29-69-56(90)47(24-48(64)83)75-50(85)28-68-55(89)44(20-35-10-14-40(81)15-11-35)77-59(93)45(21-36-12-16-41(82)17-13-36)76-54(88)42(63)8-4-6-18-61/h10-17,25-26,30-34,39,42-47,52,81-82H,4-9,18-24,27-29,61-63H2,1-3H3,(H2,64,83)(H,65,70)(H,66,71)(H,67,87)(H,68,89)(H,69,90)(H,72,92)(H,73,91)(H,74,84)(H,75,85)(H,76,88)(H,77,93)(H,78,94)(H,79,86)
InChI Key JSYIPFRTTCIBNP-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C60H87N19O15
Molecular Weight 1314.50 g/mol
Exact Mass 1313.66290314 g/mol
Topological Polar Surface Area (TPSA) 556.00 Ų
XlogP -3.80
Atomic LogP (AlogP) -5.62
H-Bond Acceptor 20
H-Bond Donor 19
Rotatable Bonds 42

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Bavaricin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8889 88.89%
Caco-2 - 0.8676 86.76%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6667 66.67%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.7945 79.45%
OATP1B3 inhibitior + 0.9375 93.75%
MATE1 inhibitior - 0.9209 92.09%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9750 97.50%
P-glycoprotein inhibitior + 0.7427 74.27%
P-glycoprotein substrate + 0.8768 87.68%
CYP3A4 substrate + 0.6980 69.80%
CYP2C9 substrate - 0.8002 80.02%
CYP2D6 substrate - 0.8226 82.26%
CYP3A4 inhibition - 0.5414 54.14%
CYP2C9 inhibition - 0.7895 78.95%
CYP2C19 inhibition - 0.8187 81.87%
CYP2D6 inhibition - 0.8666 86.66%
CYP1A2 inhibition - 0.9210 92.10%
CYP2C8 inhibition + 0.7734 77.34%
CYP inhibitory promiscuity - 0.7809 78.09%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6142 61.42%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.8961 89.61%
Skin irritation - 0.7993 79.93%
Skin corrosion - 0.9348 93.48%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7193 71.93%
Micronuclear + 0.6900 69.00%
Hepatotoxicity - 0.6323 63.23%
skin sensitisation - 0.8896 88.96%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9262 92.62%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7413 74.13%
Acute Oral Toxicity (c) III 0.6765 67.65%
Estrogen receptor binding + 0.6002 60.02%
Androgen receptor binding + 0.7952 79.52%
Thyroid receptor binding + 0.6986 69.86%
Glucocorticoid receptor binding + 0.7304 73.04%
Aromatase binding + 0.7426 74.26%
PPAR gamma + 0.6626 66.26%
Honey bee toxicity - 0.7652 76.52%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity - 0.6046 60.46%

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
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 99.84% 97.23%
CHEMBL2581 P07339 Cathepsin D 99.81% 98.95%
CHEMBL3038469 P24941 CDK2/Cyclin A 99.41% 91.38%
CHEMBL1255126 O15151 Protein Mdm4 99.36% 90.20%
CHEMBL236 P41143 Delta opioid receptor 99.15% 99.35%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.78% 94.45%
CHEMBL4296013 Q5VWK5 Interleukin-23 receptor 98.27% 88.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.24% 96.09%
CHEMBL2514 O95665 Neurotensin receptor 2 96.90% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 96.44% 93.10%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 96.29% 97.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.17% 99.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 95.77% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.08% 91.11%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 94.71% 85.00%
CHEMBL249 P25103 Neurokinin 1 receptor 94.66% 99.17%
CHEMBL2535 P11166 Glucose transporter 94.00% 98.75%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 93.97% 98.94%
CHEMBL3891 P07384 Calpain 1 93.63% 93.04%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 93.42% 96.28%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 92.43% 92.29%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.18% 98.05%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 91.45% 94.55%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 91.14% 96.90%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.96% 98.33%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 90.12% 89.33%
CHEMBL4581 P52732 Kinesin-like protein 1 89.84% 93.18%
CHEMBL3837 P07711 Cathepsin L 89.47% 96.61%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.08% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.74% 95.50%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 88.54% 82.86%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.23% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.86% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.80% 95.56%
CHEMBL3437 Q16853 Amine oxidase, copper containing 87.68% 94.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.72% 89.50%
CHEMBL4801 P29466 Caspase-1 86.72% 96.85%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 85.71% 96.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.55% 95.89%
CHEMBL227 P30556 Type-1 angiotensin II receptor 84.17% 99.53%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.98% 90.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.81% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.19% 99.15%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 82.90% 88.42%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.33% 95.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.02% 91.71%
CHEMBL2431 P31751 Serine/threonine-protein kinase AKT2 80.42% 98.33%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 80.21% 92.80%
CHEMBL3176 O43603 Galanin receptor 2 80.05% 98.89%

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 139588080
LOTUS LTS0162441
wikiData Q104169846