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Brevicidine

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 ef50d12f-060e-4dc1-829a-d63d845a15e8
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2R)-N-[(2R)-1-[[(2R)-1-[[(2R)-5-amino-1-[[(2S)-5-amino-1-[[2-[[(2R)-5-amino-1-[[(2S)-1-[[(3S,9S,12S,13R)-9-[(2S)-butan-2-yl]-3-(hydroxymethyl)-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(4-methylhexanoylamino)butanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C74H106N18O17/c1-6-40(3)22-27-60(96)84-57(34-59(78)95)70(104)88-54(31-43-23-25-46(94)26-24-43)68(102)90-55(32-44-35-79-49-17-10-8-15-47(44)49)69(103)87-53(21-14-30-77)67(101)86-51(19-12-28-75)65(99)81-37-61(97)83-52(20-13-29-76)66(100)89-56(33-45-36-80-50-18-11-9-16-48(45)50)71(105)92-64-42(5)109-74(108)58(39-93)85-62(98)38-82-72(106)63(41(4)7-2)91-73(64)107/h8-11,15-18,23-26,35-36,40-42,51-58,63-64,79-80,93-94H,6-7,12-14,19-22,27-34,37-39,75-77H2,1-5H3,(H2,78,95)(H,81,99)(H,82,106)(H,83,97)(H,84,96)(H,85,98)(H,86,101)(H,87,103)(H,88,104)(H,89,100)(H,90,102)(H,91,107)(H,92,105)/t40?,41-,42+,51-,52+,53+,54+,55+,56-,57+,58-,63-,64-/m0/s1
InChI Key UNKSYZNQRBVIFM-AGEPBGDISA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C74H106N18O17
Molecular Weight 1519.70 g/mol
Exact Mass 1518.79833399 g/mol
Topological Polar Surface Area (TPSA) 569.00 Ų
XlogP 0.50
Atomic LogP (AlogP) -2.63
H-Bond Acceptor 20
H-Bond Donor 20
Rotatable Bonds 41

Synonyms

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Antibiotic Brevicidine
CHEMBL4855207
GLXC-27040
Deamino-Leu(5-Me)-D-Asn-D-Tyr-D-Trp-D-Orn-Orn-Gly-D-Orn-Trp-Thr(1)-Ile-Gly-Ser-(1)

2D Structure

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2D Structure of Brevicidine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8871 88.71%
Caco-2 - 0.8652 86.52%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Nucleus 0.3678 36.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8191 81.91%
OATP1B3 inhibitior + 0.9300 93.00%
MATE1 inhibitior - 0.6267 62.67%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9778 97.78%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.8876 88.76%
CYP3A4 substrate + 0.7441 74.41%
CYP2C9 substrate - 0.8095 80.95%
CYP2D6 substrate - 0.7908 79.08%
CYP3A4 inhibition - 0.5653 56.53%
CYP2C9 inhibition - 0.9093 90.93%
CYP2C19 inhibition - 0.8650 86.50%
CYP2D6 inhibition - 0.8475 84.75%
CYP1A2 inhibition - 0.9127 91.27%
CYP2C8 inhibition + 0.8033 80.33%
CYP inhibitory promiscuity - 0.7317 73.17%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5982 59.82%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.8955 89.55%
Skin irritation - 0.7859 78.59%
Skin corrosion - 0.9367 93.67%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7200 72.00%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8813 88.13%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.4761 47.61%
Acute Oral Toxicity (c) III 0.5957 59.57%
Estrogen receptor binding - 0.5532 55.32%
Androgen receptor binding + 0.7463 74.63%
Thyroid receptor binding + 0.8008 80.08%
Glucocorticoid receptor binding + 0.8445 84.45%
Aromatase binding + 0.8179 81.79%
PPAR gamma + 0.7483 74.83%
Honey bee toxicity - 0.6576 65.76%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9190 91.90%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.86% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.84% 98.95%
CHEMBL3837 P07711 Cathepsin L 98.48% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.97% 96.09%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 97.73% 97.23%
CHEMBL1255126 O15151 Protein Mdm4 97.60% 90.20%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.23% 99.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 96.74% 93.10%
CHEMBL2094135 Q96BI3 Gamma-secretase 96.35% 98.05%
CHEMBL236 P41143 Delta opioid receptor 95.46% 99.35%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.01% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.64% 90.08%
CHEMBL2535 P11166 Glucose transporter 94.54% 98.75%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 94.46% 96.28%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.91% 95.56%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 93.00% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.70% 97.64%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 92.15% 91.81%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 91.14% 96.90%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 90.75% 82.86%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 90.48% 95.83%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.28% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.23% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.17% 97.14%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.82% 88.56%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 89.05% 89.33%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.15% 94.66%
CHEMBL259 P32245 Melanocortin receptor 4 87.95% 95.38%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.38% 89.50%
CHEMBL2431 P31751 Serine/threonine-protein kinase AKT2 86.72% 98.33%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.62% 82.38%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 86.52% 96.67%
CHEMBL2514 O95665 Neurotensin receptor 2 86.45% 100.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 86.04% 83.10%
CHEMBL3176 O43603 Galanin receptor 2 85.86% 98.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.75% 91.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.59% 95.50%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 85.59% 96.67%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 84.11% 96.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.74% 99.15%
CHEMBL4581 P52732 Kinesin-like protein 1 83.49% 93.18%
CHEMBL221 P23219 Cyclooxygenase-1 82.17% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.14% 95.89%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.91% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 80.33% 98.59%
CHEMBL3891 P07384 Calpain 1 80.29% 93.04%

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 146684559
LOTUS LTS0162845
wikiData Q105276022