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Balticidin 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 16990c86-1752-47b9-ac90-808fc399844c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-2-[1-[[1-[[1-[[1-[[1-[[(Z)-1-[[5-amino-1-[[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxo-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-yl]-methylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-3-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-13-chloro-2-hydroxy-1-oxohexadecan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES (Canonical) CCCC(CCCCCCCCCC(C(C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(C(C1=CC=C(C=C1)O)O)C(=O)NC(=CC)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)N(C)C(C(C)OC2C(C(C(C(O2)CO)O)O)O)C(=O)NC(CCC(=O)N)C(=O)O)O)OC3C(C(C(CO3)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)Cl
SMILES (Isomeric) CCCC(CCCCCCCCCC(C(C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(C(C1=CC=C(C=C1)O)O)C(=O)N/C(=C\C)/C(=O)NC(CCC(=O)N)C(=O)NCC(=O)N(C)C(C(C)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)NC(CCC(=O)N)C(=O)O)O)O[C@H]3[C@H]([C@@H]([C@@H](CO3)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)O)O)O)O)O)Cl
InChI InChI=1S/C75H120ClN11O36/c1-8-17-36(76)18-15-13-11-10-12-14-16-19-42(120-73-60(105)61(41(93)30-118-73)122-75-59(104)56(101)57(102)62(123-75)72(116)117)54(99)70(113)85-49(33(5)91)66(109)83-47(31(3)89)65(108)84-48(32(4)90)67(110)86-50(52(97)35-20-22-37(92)23-21-35)68(111)80-38(9-2)64(107)81-39(24-26-44(77)94)63(106)79-28-46(96)87(7)51(69(112)82-40(71(114)115)25-27-45(78)95)34(6)119-74-58(103)55(100)53(98)43(29-88)121-74/h9,20-23,31-34,36,39-43,47-62,73-75,88-93,97-105H,8,10-19,24-30H2,1-7H3,(H2,77,94)(H2,78,95)(H,79,106)(H,80,111)(H,81,107)(H,82,112)(H,83,109)(H,84,108)(H,85,113)(H,86,110)(H,114,115)(H,116,117)/b38-9-/t31?,32?,33?,34?,36?,39?,40?,41-,42?,43-,47?,48?,49?,50?,51?,52?,53-,54?,55+,56+,57-,58+,59-,60+,61-,62+,73+,74-,75-/m1/s1
InChI Key MZBSSWIGTROORG-KYMJDTGUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C75H120ClN11O36
Molecular Weight 1787.30 g/mol
Exact Mass 1785.7585969 g/mol
Topological Polar Surface Area (TPSA) 773.00 Ų
XlogP -6.60
Atomic LogP (AlogP) -9.72
H-Bond Acceptor 34
H-Bond Donor 27
Rotatable Bonds 52

Synonyms

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DTXSID501046692
RefChem:116395
DTXCID401528512
(2S,3R,4S,5R,6R)-6-((2S,3S,4R,5R)-2-(1-((1-((1-((1-((1-(((Z)-1-(((2S)-5-amino-1-((2-((1-(((1R)-4-amino-1-carboxy-4-oxobutyl)amino)-1-oxo-3-((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybutan-2-yl)-methylamino)-2-oxoethyl)amino)-1,5-dioxopentan-2-yl)amino)-1-oxobut-2-en-2-yl)amino)-3-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)amino)-3-hydroxy-1-oxobutan-2-yl)amino)-3-hydroxy-1-oxobutan-2-yl)amino)-3-hydroxy-1-oxobutan-2-yl)amino)-13-chloro-2-hydroxy-1-oxohexadecan-3-yl)oxy-3,5-dihydroxyoxan-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
(2S,3R,4S,5R,6R)-6-((2S,3S,4R,5R)-2-(1-((1-((1-((1-((1-(((Z)-1-((5-amino-1-((2-((1-((4-amino-1-carboxy-4-oxobutyl)amino)-1-oxo-3-((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybutan-2-yl)-methylamino)-2-oxoethyl)amino)-1,5-dioxopentan-2-yl)amino)-1-oxobut-2-en-2-yl)amino)-3-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)amino)-3-hydroxy-1-oxobutan-2-yl)amino)-3-hydroxy-1-oxobutan-2-yl)amino)-3-hydroxy-1-oxobutan-2-yl)amino)-13-chloro-2-hydroxy-1-oxohexadecan-3-yl)oxy-3,5-dihydroxyoxan-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
(Z)-2,11-bis(3-amino-3-oxopropyl)-30-(((2S,3S,4R,5R)-4-(((2R,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)-3,5-dihydroxytetrahydro-2H-pyran-2-yl)oxy)-40-chloro-14-ethylidene-29-hydroxy-17-(hydroxy(4-hydroxyphenyl)methyl)-20,23,26-tris(1-hydroxyethyl)-6-methyl-4,7,10,13,16,19,22,25,28-nonaoxo-5-(1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)ethyl)-3,6,9,12,15,18,21,24,27-nonaazatritetracontanoic acid
CHEBI:213073

2D Structure

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2D Structure of Balticidin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5771 57.71%
Caco-2 - 0.8584 85.84%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.5892 58.92%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7996 79.96%
OATP1B3 inhibitior + 0.9212 92.12%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9499 94.99%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate + 0.8339 83.39%
CYP3A4 substrate + 0.7555 75.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8649 86.49%
CYP3A4 inhibition + 0.5735 57.35%
CYP2C9 inhibition - 0.8102 81.02%
CYP2C19 inhibition - 0.8269 82.69%
CYP2D6 inhibition - 0.7970 79.70%
CYP1A2 inhibition - 0.8320 83.20%
CYP2C8 inhibition + 0.8242 82.42%
CYP inhibitory promiscuity - 0.8745 87.45%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8338 83.38%
Carcinogenicity (trinary) Non-required 0.5127 51.27%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.8953 89.53%
Skin irritation - 0.7595 75.95%
Skin corrosion - 0.9222 92.22%
Ames mutagenesis - 0.5778 57.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7264 72.64%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.6515 65.15%
skin sensitisation - 0.8511 85.11%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8619 86.19%
Acute Oral Toxicity (c) III 0.6454 64.54%
Estrogen receptor binding - 0.5226 52.26%
Androgen receptor binding + 0.7530 75.30%
Thyroid receptor binding + 0.7972 79.72%
Glucocorticoid receptor binding + 0.8464 84.64%
Aromatase binding + 0.8118 81.18%
PPAR gamma + 0.7770 77.70%
Honey bee toxicity - 0.6209 62.09%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5947 59.47%
Fish aquatic toxicity + 0.8926 89.26%

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 99.99% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.64% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.22% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.06% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.10% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.74% 93.56%
CHEMBL220 P22303 Acetylcholinesterase 96.44% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.34% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.43% 95.56%
CHEMBL2514 O95665 Neurotensin receptor 2 94.35% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 94.27% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.91% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 91.77% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.26% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.44% 90.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.27% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 88.13% 95.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.92% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.85% 89.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 86.73% 92.32%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.62% 93.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.23% 94.45%
CHEMBL233 P35372 Mu opioid receptor 84.55% 97.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.45% 95.89%
CHEMBL236 P41143 Delta opioid receptor 83.89% 99.35%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.84% 95.64%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.56% 97.14%
CHEMBL2885 P07451 Carbonic anhydrase III 83.30% 87.45%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.24% 91.81%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.30% 82.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.88% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 81.79% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.76% 95.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.65% 97.29%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.69% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.43% 94.33%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 80.33% 88.00%

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 146683687
LOTUS LTS0249337
wikiData Q104887160