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Xenoamicin 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 31b2ad78-84cd-456d-b237-b3e45786c8d3
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-1-butanoyl-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-[[(7R,10S,13R,16S,19R,20R,23S,26R)-7,20-dimethyl-13-(2-methylpropyl)-2,6,9,12,15,18,22,25-octaoxo-10,16,23-tri(propan-2-yl)-21-oxa-1,5,8,11,14,17,24-heptazabicyclo[24.3.0]nonacosan-19-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C65H111N13O15/c1-19-23-46(79)77-28-21-24-44(77)58(85)67-40(17)55(82)71-49(35(9)10)61(88)70-43(31-33(5)6)57(84)75-52(38(15)20-2)63(90)76-53-41(18)93-65(92)51(37(13)14)74-59(86)45-25-22-29-78(45)47(80)26-27-66-54(81)39(16)68-60(87)48(34(7)8)72-56(83)42(30-32(3)4)69-62(89)50(36(11)12)73-64(53)91/h32-45,48-53H,19-31H2,1-18H3,(H,66,81)(H,67,85)(H,68,87)(H,69,89)(H,70,88)(H,71,82)(H,72,83)(H,73,91)(H,74,86)(H,75,84)(H,76,90)/t38-,39-,40-,41-,42-,43-,44+,45-,48+,49+,50+,51+,52+,53-/m1/s1
InChI Key DFDVLEYIRDIPRI-XQSXIURMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C65H111N13O15
Molecular Weight 1314.70 g/mol
Exact Mass 1313.83225988 g/mol
Topological Polar Surface Area (TPSA) 387.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 0.87
H-Bond Acceptor 15
H-Bond Donor 11
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Xenoamicin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6442 64.42%
Caco-2 - 0.8586 85.86%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.6470 64.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8162 81.62%
OATP1B3 inhibitior + 0.9186 91.86%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9774 97.74%
P-glycoprotein inhibitior + 0.7434 74.34%
P-glycoprotein substrate + 0.8920 89.20%
CYP3A4 substrate + 0.7384 73.84%
CYP2C9 substrate - 0.7646 76.46%
CYP2D6 substrate - 0.8398 83.98%
CYP3A4 inhibition - 0.9062 90.62%
CYP2C9 inhibition - 0.9039 90.39%
CYP2C19 inhibition - 0.8759 87.59%
CYP2D6 inhibition - 0.9160 91.60%
CYP1A2 inhibition - 0.9368 93.68%
CYP2C8 inhibition + 0.7498 74.98%
CYP inhibitory promiscuity - 0.9735 97.35%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5822 58.22%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.8962 89.62%
Skin irritation - 0.7923 79.23%
Skin corrosion - 0.9113 91.13%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7189 71.89%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.6769 67.69%
skin sensitisation - 0.8866 88.66%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.6132 61.32%
Acute Oral Toxicity (c) III 0.6252 62.52%
Estrogen receptor binding + 0.7235 72.35%
Androgen receptor binding + 0.7383 73.83%
Thyroid receptor binding + 0.5619 56.19%
Glucocorticoid receptor binding + 0.7126 71.26%
Aromatase binding + 0.7104 71.04%
PPAR gamma + 0.7708 77.08%
Honey bee toxicity - 0.6882 68.82%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.7204 72.04%

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
CHEMBL3837 P07711 Cathepsin L 99.95% 96.61%
CHEMBL2581 P07339 Cathepsin D 99.92% 98.95%
CHEMBL3468 P55210 Caspase-7 99.54% 95.68%
CHEMBL333 P08253 Matrix metalloproteinase-2 99.30% 96.31%
CHEMBL4801 P29466 Caspase-1 99.16% 96.85%
CHEMBL4072 P07858 Cathepsin B 98.45% 93.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.02% 90.08%
CHEMBL321 P14780 Matrix metalloproteinase 9 97.62% 92.12%
CHEMBL4588 P22894 Matrix metalloproteinase 8 97.56% 94.66%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.54% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.38% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 97.25% 98.59%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.20% 93.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.92% 98.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.93% 97.25%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.61% 97.64%
CHEMBL230 P35354 Cyclooxygenase-2 95.57% 89.63%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 93.67% 92.38%
CHEMBL228 P31645 Serotonin transporter 93.12% 95.51%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 93.12% 98.24%
CHEMBL2514 O95665 Neurotensin receptor 2 92.93% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 92.49% 95.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.72% 91.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.66% 97.14%
CHEMBL283 P08254 Matrix metalloproteinase 3 91.65% 97.29%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.49% 96.47%
CHEMBL3691 Q13822 Autotaxin 91.10% 96.39%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 91.03% 96.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.23% 90.71%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 90.03% 90.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.81% 99.23%
CHEMBL4073 P09237 Matrix metalloproteinase 7 89.75% 97.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.55% 100.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.29% 82.38%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.23% 99.18%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.17% 93.03%
CHEMBL332 P03956 Matrix metalloproteinase-1 89.06% 94.50%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 89.01% 97.50%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 88.40% 88.42%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.34% 89.00%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 88.17% 98.94%
CHEMBL259 P32245 Melanocortin receptor 4 88.15% 95.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.73% 85.14%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 87.00% 82.50%
CHEMBL206 P03372 Estrogen receptor alpha 86.91% 97.64%
CHEMBL4123 P30989 Neurotensin receptor 1 86.85% 96.67%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 86.81% 100.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.73% 88.56%
CHEMBL340 P08684 Cytochrome P450 3A4 86.35% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 86.15% 95.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.00% 99.17%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.79% 98.05%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.28% 94.33%
CHEMBL1075317 P61964 WD repeat-containing protein 5 84.19% 96.33%
CHEMBL217 P14416 Dopamine D2 receptor 84.06% 95.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.59% 95.56%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 83.40% 90.71%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.22% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.21% 96.90%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.00% 95.89%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.88% 97.86%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.55% 93.10%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.13% 89.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 145720557
LOTUS LTS0041133
wikiData Q104977783